{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,12,13]],"date-time":"2025-12-13T07:22:08Z","timestamp":1765610528466,"version":"build-2065373602"},"reference-count":73,"publisher":"MDPI AG","issue":"24","license":[{"start":{"date-parts":[[2024,12,17]],"date-time":"2024-12-17T00:00:00Z","timestamp":1734393600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22101198","LY21B010001"],"award-info":[{"award-number":["22101198","LY21B010001"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Natural Science Foundation of Zhejiang Province","award":["22101198","LY21B010001"],"award-info":[{"award-number":["22101198","LY21B010001"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Nanomaterials"],"abstract":"<jats:p>Cisplatin-based platinum compounds are important clinical chemotherapeutic agents that participate in most tumor chemotherapy regimens. Through density-functional theory calculations, the formation and stability of the inorganic oxide carrier, the mechanisms of the hydrolysis reaction of the activated platinum compound, and its binding mechanism with DNA bases can be studied. The higher the oxidation state of Pt (II to IV), the more electrons transfer from the magnesia\u2013gold composite material to the platinum compound. After adsorption on the composite carrier, 5d\u21902p coordination bonds of Pt-N are strengthened. For flat and oblique adsorption modes of cisplatin, there is no significant difference in the density of states of the gold and magnesium oxide film, indicating the maintenance of the heterojunction structural framework. However, there are significant changes in the electronic states of cisplatin itself with different adsorption configurations. In the flat configuration, the band gap width of cisplatin is larger than that of the oblique configuration. The Cl-Pt bond range in the Pt(III) compound shows a clear charge reduction on the magnesia film, indicating the Cl-Pt bond is an active site with the potential for decomposition and hydrolysis. The substitution of chloride ions by water can lead to hydrolysis products, enhancing the polarization of the composite and showing strong charge separation. The hydrolysis of the free platinum compound is endothermic by 0.309 eV, exceeding the small activation energy barrier of 0.399 eV, indicating that hydrolysis of this platinum compound is easily achievable. ADME (absorption, distribution, metabolism, and excretion) prediction parameters indicate that hydrolysis products have good ESOL (Estimated SOLubility) solubility and high gastrointestinal absorption, consistent with Lipinski\u2019s rule. During the coordination reaction process, there are significant changes in the distribution of frontier molecular orbitals, with the HOMO (highest occupied molecular orbital) of the initial state primarily located on the purine base, providing the possibility for electron transfer to the empty orbitals of the platinum compound in the LUMO (lowest unoccupied molecular orbital). The HOMO and HOMO-1 of the transition state and product are mainly distributed on the platinum compound, indicating clear electron transfer and orbital rearrangement. The activation energy barrier for the purine coordination reaction with the hydrolysis products is reduced to 0.61 eV, and the dipole moment gradually decreases to 6.77 Debye during the reaction, indicating a reduction in the system\u2019s charge separation and polarization. This contribution is anticipated to provide a new theoretical clue for developing inorganic oxide carriers of platinum compounds.<\/jats:p>","DOI":"10.3390\/nano14242027","type":"journal-article","created":{"date-parts":[[2024,12,17]],"date-time":"2024-12-17T05:26:02Z","timestamp":1734413162000},"page":"2027","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Platinum Compound on Gold\u2013Magnesia Hybrid Structure: A Theoretical Investigation on Adsorption, Hydrolysis, and Interaction with DNA Purine Bases"],"prefix":"10.3390","volume":"14","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-0493-9037","authenticated-orcid":false,"given":"Zhenjun","family":"Song","sequence":"first","affiliation":[{"name":"Engineering Research Center of Recycling & Comprehensive Utilization of Pharmaceutical and Chemical Waste of Zhejiang Province, School of Pharmaceutical and Chemical Engineering, Taizhou University, Taizhou 318000, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4163-8206","authenticated-orcid":false,"given":"Mingyue","family":"Liu","sequence":"additional","affiliation":[{"name":"Engineering Research Center of Recycling & Comprehensive Utilization of Pharmaceutical and Chemical Waste of Zhejiang Province, School of Pharmaceutical and Chemical Engineering, Taizhou University, Taizhou 318000, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Aiguo","family":"Zhong","sequence":"additional","affiliation":[{"name":"Engineering Research Center of Recycling & Comprehensive Utilization of Pharmaceutical and Chemical Waste of Zhejiang Province, School of Pharmaceutical and Chemical Engineering, Taizhou University, Taizhou 318000, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Meiding","family":"Yang","sequence":"additional","affiliation":[{"name":"Engineering Research Center of Recycling & Comprehensive Utilization of Pharmaceutical and Chemical Waste of Zhejiang Province, School of Pharmaceutical and Chemical Engineering, Taizhou University, Taizhou 318000, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Zhicai","family":"He","sequence":"additional","affiliation":[{"name":"Engineering Research Center of Recycling & Comprehensive Utilization of Pharmaceutical and Chemical Waste of Zhejiang Province, School of Pharmaceutical and Chemical Engineering, Taizhou University, Taizhou 318000, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Wenmin","family":"Wang","sequence":"additional","affiliation":[{"name":"College of Chemistry and Materials, Taiyuan Normal University, Jinzhong 030619, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Hongdao","family":"Li","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Chemical Engineering, Taiyuan Institute of Technology, Taiyuan 030008, China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2024,12,17]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"2730","DOI":"10.1021\/acscatal.3c05669","article-title":"From CO2 to Methanol on Cu\/ZnO\/Al2O3 Industrial Catalyst. What Do We Know about the Active Phase and the Reaction Mechanism?","volume":"14","author":"Pacchioni","year":"2024","journal-title":"ACS Catal."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"291501","DOI":"10.1088\/1361-648X\/ac6c6d","article-title":"Defect engineering of oxide surfaces: Dream or reality?","volume":"34","author":"Pacchioni","year":"2022","journal-title":"J. Phys. Condens. Matter"},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"5523","DOI":"10.1021\/acscatal.9b00838","article-title":"Dynamic Frustrated Lewis Pairs on Ceria for Direct Nonoxidative Coupling of Methane","volume":"9","author":"Huang","year":"2019","journal-title":"ACS Catal."},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"11281","DOI":"10.1021\/acs.jpcc.7b00313","article-title":"Theoretical Investigations of Pt1@CeO2 Single-Atom Catalyst for CO Oxidation","volume":"121","author":"Tang","year":"2017","journal-title":"J. Phys. Chem. C"},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"18","DOI":"10.1186\/s12645-024-00254-6","article-title":"Carboxymethyl-sagocellulose-stabilized Fe3O4 nanoparticles with 5-fluorouracil as photothermal agents for tumor ablation","volume":"15","author":"Veeramachineni","year":"2024","journal-title":"Cancer Nanotechnol."},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"6207","DOI":"10.1016\/j.ijhydene.2019.12.211","article-title":"First-principles investigation of phonon dynamics and electrochemical performance of TiO2-x oxides lithium-ion batteries","volume":"45","author":"Pan","year":"2020","journal-title":"Int. J. Hydrogen Energy"},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"10623","DOI":"10.1021\/jp4037588","article-title":"From Heterolytic to Homolytic H2 Dissociation on Nanostructured MgO(001) Films As a Function of the Metal Support","volume":"117","author":"Chen","year":"2013","journal-title":"J. Phys. Chem. C"},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"2525","DOI":"10.1021\/acscatal.6b00021","article-title":"Mechanistic Insights into Propene Epoxidation with O2H2O Mixture on Au7\/\u03b1-Al2O3: A Hydroproxyl Pathway from ab Initio Molecular Dynamics Simulations","volume":"6","author":"Liu","year":"2016","journal-title":"ACS Catal."},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"12868","DOI":"10.1002\/anie.201914867","article-title":"Dual Metal Active Sites in an Ir1\/FeOx Single-Atom Catalyst: A Redox Mechanism for the Water-Gas Shift Reaction","volume":"59","author":"Liang","year":"2020","journal-title":"Angew. Chem. Int. Edit."},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"3912","DOI":"10.1007\/s40843-023-2558-7","article-title":"Superior reactivity of heterogeneous single-cluster catalysts for semi-hydrogenation of acetylene","volume":"66","author":"Zhao","year":"2023","journal-title":"Sci. China Mater."},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"54772","DOI":"10.1039\/C7RA11299H","article-title":"First-principles study of a new structure and oxidation mechanism of Pt3Zr","volume":"7","author":"Pan","year":"2017","journal-title":"RSC Adv."},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"28328","DOI":"10.1021\/acs.jpcc.7b09429","article-title":"Trends in Adhesion Energies of Gold on MgO(100), Rutile TiO2(110), and CeO2(111) Surfaces: A Comparative DFT Study","volume":"121","author":"Tosoni","year":"2017","journal-title":"J. Phys. Chem. C"},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"12","DOI":"10.1051\/jeos\/2024011","article-title":"Towards the epitaxial growth of Au thin films on MgO substrates for plasmonic applications","volume":"20","author":"Celebrano","year":"2024","journal-title":"J. Eur. Opt. Soc., Rapid Publ."},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"135448","DOI":"10.1016\/j.matlet.2023.135448","article-title":"Secondary electron emission enhancement of MgO-Au composite film by SiO2 doping in MgO surface layer","volume":"355","author":"Liu","year":"2024","journal-title":"Mater. Lett."},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"155067","DOI":"10.1016\/j.apsusc.2022.155067","article-title":"Formic acid formation via direct hydration reaction (CO+H2O\u2192HOOH) on magnesia-silver composite","volume":"607","author":"Song","year":"2023","journal-title":"Appl. Surf. Sci."},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"206102","DOI":"10.1103\/PhysRevLett.90.206102","article-title":"Active role of oxide support during CO oxidation at Au\/MgO","volume":"90","author":"Molina","year":"2003","journal-title":"Phys. Rev. Lett."},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"157773","DOI":"10.1016\/j.apsusc.2023.157773","article-title":"Alkali-promoted copper catalyst catalyze low-temperature water-gas shift reaction","volume":"636","author":"An","year":"2023","journal-title":"Appl. Surf. Sci."},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"1424","DOI":"10.1002\/anie.201208443","article-title":"The Redox Chemistry of Gold with High-Valence Doped Calcium Oxide","volume":"52","author":"Andersin","year":"2013","journal-title":"Angew. Chem. Int. Edit."},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"17830","DOI":"10.1021\/acs.langmuir.3c02408","article-title":"Oxygen Vacancy-Mediated CuWO4\/CuBi2O4 Samples with Efficient Charge Transfer for Enhanced Catalytic Activity toward Photodegradation of Pharmacologically Active Compounds","volume":"39","author":"Chen","year":"2023","journal-title":"Langmuir"},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"147682","DOI":"10.1016\/j.apsusc.2020.147682","article-title":"Step-scheme WO3\/CdIn2S4 hybrid system with high visible light activity for tetracycline hydrochloride photodegradation","volume":"535","author":"Pei","year":"2021","journal-title":"Appl. Surf. Sci."},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"265","DOI":"10.1016\/S1872-2067(21)63801-9","article-title":"Boosting the catalytic activity of a step-scheme In2O3\/ZnIn2S4 hybrid system for the photofixation of nitrogen","volume":"43","author":"Zhang","year":"2022","journal-title":"Chin. J. Catal."},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"111152","DOI":"10.1016\/j.jpcs.2022.111152","article-title":"Effects of Cu, Ag and Au on electronic and optical properties of \u03b1-Ga2O3 oxide according to first-principles calculations","volume":"174","author":"Pan","year":"2023","journal-title":"J. Phys. Chem. Solids"},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"27594","DOI":"10.1021\/acs.jpcc.5b10130","article-title":"DFT Study of CO2 Activation on Doped and Ultrathin MgO Films","volume":"119","author":"Tosoni","year":"2015","journal-title":"J. Phys. Chem. C"},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"166","DOI":"10.1016\/j.apsusc.2015.12.242","article-title":"Unusual dissociative adsorption of H2 over stoichiometric MgO thin film supported on molybdenum","volume":"366","author":"Song","year":"2016","journal-title":"Appl. Surf. Sci."},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"2975","DOI":"10.1016\/j.ijhydene.2019.11.135","article-title":"Generation of molybdenum hydride species via addition of molecular hydrogen across metal-oxygen bond at monolayer oxide\/metal composite interface","volume":"45","author":"Song","year":"2020","journal-title":"Int. J. Hydrogen Energy"},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"2635","DOI":"10.1002\/anie.201005729","article-title":"Activation of oxygen on MgO: O2*\u2212 Radical ion formation on thin, metal-supported MgO(001) films","volume":"50","author":"Gonchar","year":"2011","journal-title":"Angew. Chem. Int. Edit."},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"25373","DOI":"10.1039\/C6CP03236B","article-title":"Generation of highly reactive oxygen species on metal-supported MgO(100) thin films","volume":"18","author":"Song","year":"2016","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"812","DOI":"10.1016\/j.apsusc.2018.08.071","article-title":"Steering reduction and decomposition of peroxide compounds by interface interactions between MgO thin film and transition-metal support","volume":"459","author":"Song","year":"2018","journal-title":"Appl. Surf. Sci."},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"18207","DOI":"10.1021\/jp105294e","article-title":"Thickness-Dependent Hydroxylation of MgO(001) Thin Films","volume":"114","author":"Carrasco","year":"2010","journal-title":"J. Phys. Chem. C"},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"1222","DOI":"10.1016\/j.apsusc.2019.05.137","article-title":"Homolytic cleavage of water on magnesia film promoted by interfacial oxide\u2014Metal nanocomposite","volume":"487","author":"Song","year":"2019","journal-title":"Appl. Surf. Sci."},{"key":"ref_31","doi-asserted-by":"crossref","unstructured":"Song, Z., Fan, J., and Xu, H. (2016). Strain-induced water dissociation on supported ultrathin oxide films. Sci. Rep., 6.","DOI":"10.1038\/srep22853"},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"6142","DOI":"10.1021\/ja200854g","article-title":"Activation of ultrathin oxide films for chemical reaction by interface defects","volume":"133","author":"Jung","year":"2011","journal-title":"J. Am. Chem. Soc."},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"10554","DOI":"10.1021\/ja302949j","article-title":"Ligand Field Effect at Oxiide-Metal Interface on the Chemical Reactivity of Ultrathin Oxide Film Surface","volume":"134","author":"Jung","year":"2012","journal-title":"J. Am. Chem. Soc."},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"442","DOI":"10.1038\/nmat2740","article-title":"State-selective dissociation of a single water molecule on an ultrathin MgO film","volume":"9","author":"Shin","year":"2010","journal-title":"Nat. Mater."},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"2798","DOI":"10.1080\/07391102.2020.1754915","article-title":"Magnetite Fe3O4 surface as an effective drug delivery system for cancer treatment drugs: Density functional theory study","volume":"39","author":"Mohammadi","year":"2021","journal-title":"J. Biomol. Struct. Dyn."},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"716","DOI":"10.1128\/jb.93.2.716-721.1967","article-title":"Platinum-Induced Filamentous Growth in Escherichia coli","volume":"93","author":"Rosenberg","year":"1967","journal-title":"J. Bacteriol."},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"215676","DOI":"10.1016\/j.ccr.2024.215676","article-title":"Recent advances in nanocarriers for clinical platinum(II) anticancer drugs","volume":"505","author":"Zhang","year":"2024","journal-title":"Coordin. Chem. Rev."},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"1127","DOI":"10.1039\/D3MD00698K","article-title":"Recent advances of tryptanthrin and its derivatives as potential anticancer agents","volume":"15","author":"Zhou","year":"2024","journal-title":"RSC Med. Chem."},{"key":"ref_39","doi-asserted-by":"crossref","first-page":"e202302948","DOI":"10.1002\/chem.202302948","article-title":"Development of Platinum Complexes for Tumor Chemoimmunotherapy","volume":"30","author":"Jin","year":"2024","journal-title":"Chem. Eur. J."},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"19","DOI":"10.1038\/bjc.1986.147","article-title":"Effects of magnesium supplementation in testicular cancer patients receiving cis-platin: A randomised trial","volume":"54","author":"Willox","year":"1986","journal-title":"British J. Cancer"},{"key":"ref_41","doi-asserted-by":"crossref","first-page":"148365","DOI":"10.1016\/j.apsusc.2020.148365","article-title":"Unveiling the interaction profile of cisplatin with gold-supported magnesia film","volume":"540","author":"Song","year":"2021","journal-title":"Appl. Surf. Sci."},{"key":"ref_42","doi-asserted-by":"crossref","first-page":"1658","DOI":"10.21873\/invivo.13251","article-title":"Efficacy of Antineoplastic Nanocarriers on 3D Oral Cancer Spheroids","volume":"37","year":"2023","journal-title":"In Vivo"},{"key":"ref_43","doi-asserted-by":"crossref","first-page":"106084","DOI":"10.1016\/j.mssp.2021.106084","article-title":"The influence of Ag and Cu on the electronic and optical properties of ZrO from first-principles calculations","volume":"135","author":"Pan","year":"2021","journal-title":"Mat. Sci. Semicon. Proc."},{"key":"ref_44","doi-asserted-by":"crossref","first-page":"8040","DOI":"10.1021\/jp044143+","article-title":"Au atoms and dimers on the MgO(100) surface: A DFT study of nucleation at defects","volume":"109","author":"Pacchioni","year":"2005","journal-title":"J. Phys. Chem. B"},{"key":"ref_45","doi-asserted-by":"crossref","first-page":"206103","DOI":"10.1103\/PhysRevLett.98.206103","article-title":"Crossover from three-dimensional to two-dimensional geometries of Au nanostructures on thin MgO(001) films: A confirmation of theoretical predictions","volume":"98","author":"Sterrer","year":"2007","journal-title":"Phys. Rev. Lett."},{"key":"ref_46","doi-asserted-by":"crossref","first-page":"6635","DOI":"10.1021\/acs.nanolett.9b02903","article-title":"Intracellularly Generated Immunological Gold Nanoparticles for Combinatorial Photothermal Therapy and Immunotherapy against Tumor","volume":"19","author":"Zhang","year":"2019","journal-title":"Nano Lett."},{"key":"ref_47","doi-asserted-by":"crossref","first-page":"1175","DOI":"10.2217\/imt-2018-0029","article-title":"Gold nanoparticles-mediated photothermal therapy and immunotherapy","volume":"10","author":"Liu","year":"2018","journal-title":"Immunotherapy"},{"key":"ref_48","doi-asserted-by":"crossref","first-page":"022201","DOI":"10.1088\/0953-8984\/22\/2\/022201","article-title":"Chemical accuracy for the van der Waals density functional","volume":"22","author":"Klimes","year":"2010","journal-title":"J. Phys. Condens. Matter"},{"key":"ref_49","doi-asserted-by":"crossref","first-page":"185701","DOI":"10.1103\/PhysRevLett.107.185701","article-title":"Hydrogen bonds and van der waals forces in ice at ambient and high pressures","volume":"107","author":"Santra","year":"2011","journal-title":"Phys. Rev. Lett."},{"key":"ref_50","doi-asserted-by":"crossref","first-page":"195131","DOI":"10.1103\/PhysRevB.83.195131","article-title":"Van der Waals density functionals applied to solids","volume":"83","author":"Bowler","year":"2011","journal-title":"Phys. Rev. B"},{"key":"ref_51","doi-asserted-by":"crossref","first-page":"17953","DOI":"10.1103\/PhysRevB.50.17953","article-title":"Projector augmented-wave method","volume":"50","year":"1994","journal-title":"Phys. Rev. B"},{"key":"ref_52","doi-asserted-by":"crossref","first-page":"11169","DOI":"10.1103\/PhysRevB.54.11169","article-title":"Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set","volume":"54","author":"Kresse","year":"1996","journal-title":"Phys. Rev. B Condens. Matter"},{"key":"ref_53","doi-asserted-by":"crossref","first-page":"558","DOI":"10.1103\/PhysRevB.47.558","article-title":"Ab initio molecular dynamics for liquid metals","volume":"47","author":"Kresse","year":"1993","journal-title":"Phys. Rev. B Condens. Matter"},{"key":"ref_54","doi-asserted-by":"crossref","first-page":"72","DOI":"10.1016\/S0925-8388(98)00828-7","article-title":"The crystal structure of magnesium dicarbide","volume":"282","author":"Karen","year":"1999","journal-title":"J. Alloys Compd."},{"key":"ref_55","doi-asserted-by":"crossref","first-page":"695","DOI":"10.1002\/pssa.2210190236","article-title":"A study of iron in gold-iron alloys","volume":"19","author":"Roberge","year":"1973","journal-title":"Phys. Status Solidi A"},{"key":"ref_56","doi-asserted-by":"crossref","first-page":"259","DOI":"10.1016\/j.apsusc.2015.11.176","article-title":"Ultra-thin MgO(111)-polar sheets grown onto Ag(111)","volume":"361","author":"Sarpi","year":"2016","journal-title":"Appl. Surf. Sci."},{"key":"ref_57","doi-asserted-by":"crossref","first-page":"265002","DOI":"10.1088\/1361-648X\/abfb8e","article-title":"Growth-mode and interface structure of epitaxial ultrathin MgO\/Ag(001) films","volume":"33","author":"Langlais","year":"2021","journal-title":"J. Phys. Condens. Mat."},{"key":"ref_58","doi-asserted-by":"crossref","first-page":"114176","DOI":"10.1016\/j.physe.2020.114176","article-title":"Stability and thermoelectric properties of the MgO monolayers under tensile and compressive strain","volume":"123","author":"Yeganeh","year":"2020","journal-title":"Phys. E"},{"key":"ref_59","doi-asserted-by":"crossref","first-page":"108033","DOI":"10.1016\/j.cpc.2021.108033","article-title":"VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code","volume":"267","author":"Wang","year":"2021","journal-title":"Comput. Phys. Commun."},{"key":"ref_60","doi-asserted-by":"crossref","first-page":"899","DOI":"10.1002\/jcc.20575","article-title":"Improved grid-based algorithm for Bader charge allocation","volume":"28","author":"Sanville","year":"2007","journal-title":"J. Comput. Chem."},{"key":"ref_61","doi-asserted-by":"crossref","first-page":"354","DOI":"10.1016\/j.commatsci.2005.04.010","article-title":"A fast and robust algorithm for Bader decomposition of charge density","volume":"36","author":"Henkelman","year":"2006","journal-title":"Comput. Mater. Sci."},{"key":"ref_62","doi-asserted-by":"crossref","first-page":"084204","DOI":"10.1088\/0953-8984\/21\/8\/084204","article-title":"A grid-based Bader analysis algorithm without lattice bias","volume":"21","author":"Tang","year":"2009","journal-title":"J. Phys. Condens. Matter"},{"key":"ref_63","unstructured":"Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Scalmani, G., Barone, V., Mennucci, B., and Petersson, G.A. (2013). Gaussian 09, Revision D01, Gaussian, Inc."},{"key":"ref_64","doi-asserted-by":"crossref","unstructured":"Daina, A., Michielin, O., and Zoete, V. (2017). SwissADME: A free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules. Sci. Rep., 7.","DOI":"10.1038\/srep42717"},{"key":"ref_65","doi-asserted-by":"crossref","first-page":"115","DOI":"10.3233\/MGC-220046","article-title":"DFT, molecular docking and ADME prediction of tenofovir drug as a promising therapeutic inhibitor of SARS-CoV-2 Mpro","volume":"22","author":"Shahab","year":"2023","journal-title":"Main Group Chem."},{"key":"ref_66","doi-asserted-by":"crossref","first-page":"114473","DOI":"10.1016\/j.physe.2020.114473","article-title":"Adsorption of alprazolam drug on the B12N12 and Al12N12 nano-cages for biological applications: A DFT study","volume":"126","author":"Kaviani","year":"2021","journal-title":"Phys. E Low Dimens. Syst. Nanostruct."},{"key":"ref_67","doi-asserted-by":"crossref","first-page":"113249","DOI":"10.1016\/j.comptc.2021.113249","article-title":"Shermo: A general code for calculating molecular thermochemistry properties","volume":"1200","author":"Lu","year":"2021","journal-title":"Comput. Theor. Chem."},{"key":"ref_68","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","article-title":"VMD: Visual molecular dynamics","volume":"14","author":"Humphrey","year":"1996","journal-title":"J. Mol. Graph."},{"key":"ref_69","doi-asserted-by":"crossref","first-page":"580","DOI":"10.1002\/jcc.22885","article-title":"Multiwfn: A multifunctional wavefunction analyzer","volume":"33","author":"Lu","year":"2012","journal-title":"J. Comput. Chem."},{"key":"ref_70","doi-asserted-by":"crossref","first-page":"653","DOI":"10.1107\/S0021889808012016","article-title":"VESTA: A three-dimensional visualization system for electronic and structural analysis","volume":"41","author":"Momma","year":"2008","journal-title":"J. Appl. Crystallogr."},{"key":"ref_71","doi-asserted-by":"crossref","first-page":"117","DOI":"10.1016\/0301-0104(81)85090-2","article-title":"Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects","volume":"55","author":"Scrocco","year":"1981","journal-title":"Chem. Phys."},{"key":"ref_72","doi-asserted-by":"crossref","first-page":"6378","DOI":"10.1021\/jp810292n","article-title":"Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions","volume":"113","author":"Marenich","year":"2009","journal-title":"J. Phys. Chem. B"},{"key":"ref_73","doi-asserted-by":"crossref","first-page":"456","DOI":"10.1016\/j.powtec.2013.09.016","article-title":"Template-free synthesis of MgO nanoparticles for effective photocatalytic applications","volume":"249","author":"Mageshwari","year":"2013","journal-title":"Powder Technol."}],"container-title":["Nanomaterials"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/2079-4991\/14\/24\/2027\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,10]],"date-time":"2025-10-10T16:53:42Z","timestamp":1760115222000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/2079-4991\/14\/24\/2027"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,12,17]]},"references-count":73,"journal-issue":{"issue":"24","published-online":{"date-parts":[[2024,12]]}},"alternative-id":["nano14242027"],"URL":"https:\/\/doi.org\/10.3390\/nano14242027","relation":{},"ISSN":["2079-4991"],"issn-type":[{"type":"electronic","value":"2079-4991"}],"subject":[],"published":{"date-parts":[[2024,12,17]]}}}