{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,22]],"date-time":"2025-10-22T20:55:22Z","timestamp":1761166522819,"version":"build-2065373602"},"reference-count":50,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2021,1,1]],"date-time":"2021-01-01T00:00:00Z","timestamp":1609459200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2021,1,1]],"date-time":"2021-01-01T00:00:00Z","timestamp":1609459200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"}],"funder":[{"DOI":"10.13039\/501100003141","name":"Consejo Nacional de Ciencia y Tecnolog\u00eda","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100003141","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Journal of Molecular Graphics and Modelling"],"published-print":{"date-parts":[[2021,1]]},"DOI":"10.1016\/j.jmgm.2020.107772","type":"journal-article","created":{"date-parts":[[2020,10,7]],"date-time":"2020-10-07T23:28:24Z","timestamp":1602113304000},"page":"107772","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":3,"special_numbering":"C","title":["Theoretical study of boron, beryllium and lithium clusters (n=2\u20136), adsorption on graphitic carbon nitride and the study of acceptor-donor orbital of the coordination of a styrene molecule on [cluster\/g-C3N4] systems"],"prefix":"10.1016","volume":"102","author":[{"given":"Marisol","family":"Ibarra-Rodr\u00edguez","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Mario","family":"S\u00e1nchez","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"78","reference":[{"issue":"31","key":"10.1016\/j.jmgm.2020.107772_bib1","doi-asserted-by":"crossref","first-page":"12911","DOI":"10.1021\/jp961030k","article-title":"Clusters: structure, energetics, and dynamics of intermediate states of matter","volume":"100","author":"Castleman","year":"1996","journal-title":"J.\u00a0Phys. Chem."},{"issue":"12","key":"10.1016\/j.jmgm.2020.107772_bib2","doi-asserted-by":"crossref","first-page":"3127","DOI":"10.1016\/j.tsf.2010.01.018","article-title":"Synthesis and catalytic properties of metal nanoparticles: size, shape, support, composition, and oxidation state effects","volume":"518","author":"Cuenya","year":"2010","journal-title":"Thin Solid Films"},{"issue":"10","key":"10.1016\/j.jmgm.2020.107772_bib3","doi-asserted-by":"crossref","first-page":"1017","DOI":"10.1002\/ppsc.201400033","article-title":"Noble metal clusters: applications in energy, environment, and biology","volume":"31","author":"Ammu","year":"2014","journal-title":"Part. Part. Syst. Charact."},{"key":"10.1016\/j.jmgm.2020.107772_bib4","series-title":"Comprehensive Organometallic Chemistry III","first-page":"755","article-title":"12.15 - organometallic clusters","author":"Keister","year":"2007"},{"issue":"8","key":"10.1016\/j.jmgm.2020.107772_bib5","doi-asserted-by":"crossref","first-page":"3588","DOI":"10.1021\/jp910806j","article-title":"Quantum modeling of hydrogen retention in beryllium bulk and vacancies","volume":"114","author":"Allouche","year":"2010","journal-title":"J.\u00a0Phys. Chem. C"},{"issue":"35","key":"10.1016\/j.jmgm.2020.107772_bib6","doi-asserted-by":"crossref","DOI":"10.1088\/0953-8984\/22\/35\/352206","article-title":"A\u00a0Be\u2013W interatomic potential","volume":"22","author":"Bj\u00f6rkas","year":"2010","journal-title":"J.\u00a0Phys. Condens. Matter"},{"issue":"2","key":"10.1016\/j.jmgm.2020.107772_bib7","doi-asserted-by":"crossref","first-page":"L107","DOI":"10.1016\/j.susc.2004.02.017","article-title":"Effect of carbon nanofiber-induced microstrain on the catalytic activity of Ni crystals","volume":"554","author":"Ochoa","year":"2004","journal-title":"Surf. Sci."},{"issue":"3","key":"10.1016\/j.jmgm.2020.107772_bib8","doi-asserted-by":"crossref","first-page":"203","DOI":"10.1023\/A:1009040210044","article-title":"Cyclohexanol dehydrogenation over Co\/carbon nanotube catalysts and the effect of promoter K on performance","volume":"72","author":"Liu","year":"2001","journal-title":"Catal. Lett."},{"issue":"7","key":"10.1016\/j.jmgm.2020.107772_bib9","doi-asserted-by":"crossref","first-page":"2620","DOI":"10.1016\/j.electacta.2006.09.017","article-title":"Functionalized carbon support with sulfonated polymer for direct methanol fuel cells","volume":"52","author":"Kim","year":"2007","journal-title":"Electrochim. Acta"},{"issue":"6","key":"10.1016\/j.jmgm.2020.107772_bib10","doi-asserted-by":"crossref","first-page":"1115","DOI":"10.1021\/jp003280d","article-title":"Graphite nanofibers as an electrode for fuel cell applications","volume":"105","author":"Bessel","year":"2001","journal-title":"J.\u00a0Phys. Chem. B"},{"issue":"5","key":"10.1016\/j.jmgm.2020.107772_bib11","doi-asserted-by":"crossref","first-page":"1145","DOI":"10.1016\/j.elecom.2007.01.011","article-title":"Pt and Pt\u2013Ru nanoparticles decorated polypyrrole\/multiwalled carbon nanotubes and their catalytic activity towards methanol oxidation","volume":"9","author":"Selvaraj","year":"2007","journal-title":"Electrochem. Commun."},{"issue":"2","key":"10.1016\/j.jmgm.2020.107772_bib12","doi-asserted-by":"crossref","first-page":"272","DOI":"10.1016\/j.jpowsour.2007.02.044","article-title":"Pt and PtRu nanoparticles deposited on single-wall carbon nanotubes for methanol electro-oxidation","volume":"167","author":"Liu","year":"2007","journal-title":"J.\u00a0Power Sources"},{"key":"10.1016\/j.jmgm.2020.107772_bib13","doi-asserted-by":"crossref","first-page":"821","DOI":"10.1007\/s10008-006-0228-6","article-title":"Preparation and electrochemical behaviors of platinum nanoparticles impregnated on binary carbon supports as catalyst electrodes of direct methanol fuel cells","volume":"11","author":"Kim","year":"2007","journal-title":"J.\u00a0Solid State Electrochem."},{"issue":"5","key":"10.1016\/j.jmgm.2020.107772_bib14","doi-asserted-by":"crossref","first-page":"895","DOI":"10.1016\/j.elecom.2006.12.006","article-title":"Effect of carbon nanofiber microstructure on oxygen reduction activity of supported palladium electrocatalyst","volume":"9","author":"Zheng","year":"2007","journal-title":"Electrochem. Commun."},{"issue":"4","key":"10.1016\/j.jmgm.2020.107772_bib15","doi-asserted-by":"crossref","first-page":"610","DOI":"10.1002\/ejic.200390083","article-title":"Preparation of rhodium catalysts supported on carbon nanotubes by a surface mediated organometallic reaction","volume":"2003","author":"Giordano","year":"2003","journal-title":"Eur. J. Inorg. Chem."},{"key":"10.1016\/j.jmgm.2020.107772_bib16","article-title":"First-principles studies on graphene-supported transition metal clusters","volume":"141","author":"Sahoo","year":"2014","journal-title":"J.\u00a0Chem. Phys."},{"issue":"6217","key":"10.1016\/j.jmgm.2020.107772_bib17","doi-asserted-by":"crossref","first-page":"1246501","DOI":"10.1126\/science.1246501","article-title":"Graphene, related two-dimensional crystals, and hybrid systems for energy conversion and storage","volume":"347","author":"Bonaccorso","year":"2015","journal-title":"Science"},{"key":"10.1016\/j.jmgm.2020.107772_bib18","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/j.progpolymsci.2016.12.010","article-title":"Functionalization of carbon nanomaterials for advanced polymer nanocomposites: a comparison study between CNT and graphene","volume":"67","author":"Punetha","year":"2017","journal-title":"Prog. Polym. Sci."},{"key":"10.1016\/j.jmgm.2020.107772_bib19","doi-asserted-by":"crossref","first-page":"183","DOI":"10.1038\/nmat1849","article-title":"The rise of graphene","volume":"6","author":"Geim","year":"2007","journal-title":"Nat. Mater."},{"issue":"6","key":"10.1016\/j.jmgm.2020.107772_bib20","doi-asserted-by":"crossref","first-page":"2979","DOI":"10.1021\/nn1006495","article-title":"Boron nitride nanotubes and nanosheets","volume":"4","author":"Golberg","year":"2010","journal-title":"ACS Nano"},{"key":"10.1016\/j.jmgm.2020.107772_bib21","doi-asserted-by":"crossref","DOI":"10.1016\/j.spmi.2020.106414","article-title":"Structural and mechanical properties of pristine and adsorbed puckered arsenene nanostructures: a DFT study","volume":"139","author":"Aghdasi","year":"2020","journal-title":"Superlattice. Microst."},{"key":"10.1016\/j.jmgm.2020.107772_bib22","doi-asserted-by":"crossref","DOI":"10.1016\/j.physe.2020.114349","article-title":"Structural and mechanical properties characterization of arsenene nanosheets under doping effect of transition metals: a DFT study","volume":"124","author":"Yousefi","year":"2020","journal-title":"Physica E Low Dimens. Syst. Nanostruct."},{"issue":"9","key":"10.1016\/j.jmgm.2020.107772_bib23","doi-asserted-by":"crossref","first-page":"816","DOI":"10.1080\/15376494.2018.1430259","article-title":"On the buckling properties of concentric carbon\/boron-nitride multi-walled nanotubes: a finite element investigation","volume":"26","author":"Nikkar","year":"2019","journal-title":"Mech Adv Mater Struc"},{"issue":"4","key":"10.1016\/j.jmgm.2020.107772_bib24","doi-asserted-by":"crossref","first-page":"1399","DOI":"10.1007\/s00339-015-9324-8","article-title":"A\u00a0molecular dynamics study on the vibration of carbon and boron nitride double-walled hybrid nanotubes","volume":"120","author":"Ansari","year":"2015","journal-title":"Appl. Phys. A"},{"issue":"1","key":"10.1016\/j.jmgm.2020.107772_bib25","doi-asserted-by":"crossref","first-page":"15","DOI":"10.1039\/C4NR03008G","article-title":"Graphitic carbon nitride based nanocomposites: a review","volume":"7","author":"Zhao","year":"2015","journal-title":"Nanoscale"},{"issue":"6","key":"10.1016\/j.jmgm.2020.107772_bib26","doi-asserted-by":"crossref","first-page":"4405","DOI":"10.1039\/C6CP08409E","article-title":"Mechanistic insights into CO2 reduction on Cu\/Mo-loaded two-dimensional g-C3N4(001)","volume":"19","author":"Li","year":"2017","journal-title":"Phys. Chem. Chem. Phys."},{"key":"10.1016\/j.jmgm.2020.107772_bib27","first-page":"30","article-title":"A\u00a0fantastic graphitic carbon nitride (g-C3N4) material: electronic structure, photocatalytic and photoelectronic properties","volume":"20","author":"Dong","year":"2014","journal-title":"J.\u00a0Photochem. Photobiol., A"},{"issue":"8","key":"10.1016\/j.jmgm.2020.107772_bib28","doi-asserted-by":"crossref","DOI":"10.1002\/adfm.201605785","article-title":"Stabilization of single metal atoms on graphitic carbon nitride","volume":"27","author":"Chen","year":"2017","journal-title":"Adv. Funct. Mater."},{"issue":"5","key":"10.1016\/j.jmgm.2020.107772_bib29","doi-asserted-by":"crossref","first-page":"1183","DOI":"10.3866\/PKU.WHXB201603032","article-title":"Pt4 clusters supported on monolayer graphitic carbon nitride sheets for oxygen adsorption: a first-principles study","volume":"32","author":"Hui-Wen","year":"2016","journal-title":"Acta Phys. Chim. Sin."},{"key":"10.1016\/j.jmgm.2020.107772_bib30","doi-asserted-by":"crossref","DOI":"10.1016\/j.fuel.2019.05.120","article-title":"Development of Pdn\/g-C3N4 adsorbent for Hg0 removal \u2013 DFT study of influences of the support and Pd cluster size","volume":"254","author":"Liu","year":"2019","journal-title":"Fuel"},{"issue":"5","key":"10.1016\/j.jmgm.2020.107772_bib31","doi-asserted-by":"crossref","first-page":"657","DOI":"10.1021\/ed081p657","article-title":"Boron clusters come of age","volume":"81","author":"Grimes","year":"2004","journal-title":"J.\u00a0Chem. Educ."},{"key":"10.1016\/j.jmgm.2020.107772_bib32","doi-asserted-by":"crossref","first-page":"54","DOI":"10.1016\/j.comptc.2017.12.013","article-title":"Static polarizabilities and optical absorption spectra of boron clusters (n\u00a0=\u00a02\u201320, 38 and 40) using first principles","volume":"1125","author":"Nagare","year":"2018","journal-title":"Comput. Theor. Chem."},{"key":"10.1016\/j.jmgm.2020.107772_bib33","doi-asserted-by":"crossref","first-page":"368","DOI":"10.1016\/j.physe.2017.12.009","article-title":"Wobbled electronic properties of lithium clusters: deterministic approach through first principles","volume":"97","author":"Kushwaha","year":"2018","journal-title":"Physica E"},{"issue":"9","key":"10.1016\/j.jmgm.2020.107772_bib34","doi-asserted-by":"crossref","first-page":"1832","DOI":"10.1021\/es00046a011","article-title":"Gas-phase reactions of 2-vinylpyridine and styrene with hydroxyl and NO3 radicals and ozone","volume":"27","author":"Tuazon","year":"1993","journal-title":"Environ.Sci. Technol."},{"issue":"18","key":"10.1016\/j.jmgm.2020.107772_bib35","doi-asserted-by":"crossref","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","article-title":"Generalized gradient approximation made simple","volume":"77","author":"Perdew","year":"1996","journal-title":"Phys. Rev. Lett."},{"issue":"7","key":"10.1016\/j.jmgm.2020.107772_bib36","doi-asserted-by":"crossref","first-page":"1396","DOI":"10.1103\/PhysRevLett.78.1396","article-title":"Generalized gradient approximation made simple [phys. Rev. Lett. 77, 3865 (1996)]","volume":"78","author":"Perdew","year":"1997","journal-title":"Phys. Rev. Lett."},{"issue":"18","key":"10.1016\/j.jmgm.2020.107772_bib37","doi-asserted-by":"crossref","first-page":"3297","DOI":"10.1039\/b508541a","article-title":"Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: design and assessment of accuracy","volume":"7","author":"Weigend","year":"2005","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"1","key":"10.1016\/j.jmgm.2020.107772_bib38","first-page":"650","article-title":"Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions","volume":"72","author":"Krishnan","year":"1980","journal-title":"J.\u00a0Phys. Chem."},{"issue":"13","key":"10.1016\/j.jmgm.2020.107772_bib39","doi-asserted-by":"crossref","first-page":"6158","DOI":"10.1063\/1.478522","article-title":"Toward reliable density functional methods without adjustable parameters: the PBE0 model","volume":"110","author":"Adamo","year":"1999","journal-title":"J.\u00a0Chem. Phys."},{"key":"10.1016\/j.jmgm.2020.107772_bib40","doi-asserted-by":"crossref","first-page":"44","DOI":"10.1016\/j.ssc.2018.01.009","article-title":"Evolution of the orbitals Dy-4f in the DyB2 compound using the LDA, PBE approximations, and the PBE0 hybrid functional","volume":"272","author":"Rasero Causil","year":"2018","journal-title":"Solid State Commun."},{"key":"10.1016\/j.jmgm.2020.107772_bib41","doi-asserted-by":"crossref","first-page":"1429","DOI":"10.1002\/jcc.23266","article-title":"NBO 6.0: natural bond orbital analysis program","volume":"34","author":"Glendening","year":"2013","journal-title":"J.\u00a0Comp. Chem."},{"key":"10.1016\/j.jmgm.2020.107772_bib42","doi-asserted-by":"crossref","first-page":"35","DOI":"10.1016\/j.ssc.2014.11.017","article-title":"Interstitial boron doping effects on the electronic and magnetic properties of graphitic carbon nitride materials","volume":"203","author":"Pan","year":"2015","journal-title":"Solid State Commun."},{"issue":"3","key":"10.1016\/j.jmgm.2020.107772_bib43","doi-asserted-by":"crossref","first-page":"1110","DOI":"10.1039\/C8CP07064D","article-title":"A\u00a0single boron atom doped boron nitride edge as a metal-free catalyst for N2 fixation","volume":"21","author":"Mao","year":"2019","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"4","key":"10.1016\/j.jmgm.2020.107772_bib44","doi-asserted-by":"crossref","first-page":"2182","DOI":"10.1021\/acs.jpcc.8b09477","article-title":"Size-dependent adsorption of styrene on Pd clusters: a density functional theory study","volume":"123","author":"Xia","year":"2019","journal-title":"J.\u00a0Phys. Chem. C"},{"key":"10.1016\/j.jmgm.2020.107772_bib45","doi-asserted-by":"crossref","first-page":"115","DOI":"10.1038\/nchem.1520","article-title":"Bond-strengthening \u03c0 backdonation in a transition-metal \u03c0-diborene complex","volume":"5","author":"Braunschweig","year":"2013","journal-title":"Nat. Chem."},{"issue":"61","key":"10.1016\/j.jmgm.2020.107772_bib46","doi-asserted-by":"crossref","first-page":"55990","DOI":"10.1039\/C6RA04782C","article-title":"Fine tuning the band-gap of graphene by atomic and molecular doping: a density functional theory study","volume":"6","author":"Hussain","year":"2016","journal-title":"RSC Adv."},{"key":"10.1016\/j.jmgm.2020.107772_bib47","doi-asserted-by":"crossref","first-page":"890","DOI":"10.1038\/nchem.2542","article-title":"Neutral zero-valent s-block complexes with strong multiple bonding","volume":"8","author":"Arrowsmith","year":"2016","journal-title":"Nat. Chem."},{"issue":"38","key":"10.1016\/j.jmgm.2020.107772_bib48","doi-asserted-by":"crossref","first-page":"21921","DOI":"10.1021\/acs.jpcc.5b07572","article-title":"Lithium and sodium storage on graphitic carbon nitride","volume":"119","author":"Hankel","year":"2015","journal-title":"J.\u00a0Phys. Chem. C"},{"issue":"13","key":"10.1016\/j.jmgm.2020.107772_bib49","doi-asserted-by":"crossref","first-page":"5111","DOI":"10.1021\/jp066247l","article-title":"Chiral adsorption structures of styrene on Ge(001): A first-principles study","volume":"111","author":"Hyung-Jin","year":"2007","journal-title":"J.\u00a0Phys. Chem. C"},{"key":"10.1016\/j.jmgm.2020.107772_bib50","doi-asserted-by":"crossref","first-page":"76","DOI":"10.1038\/nmat2317","article-title":"A\u00a0metal-free polymeric photocatalyst for hydrogen production from water under visible light","volume":"8","author":"Wang","year":"2008","journal-title":"Nat. Mater."}],"container-title":["Journal of Molecular Graphics and Modelling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1093326320305611?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1093326320305611?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2025,10,21]],"date-time":"2025-10-21T21:03:41Z","timestamp":1761080621000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1093326320305611"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,1]]},"references-count":50,"alternative-id":["S1093326320305611"],"URL":"https:\/\/doi.org\/10.1016\/j.jmgm.2020.107772","relation":{},"ISSN":["1093-3263"],"issn-type":[{"type":"print","value":"1093-3263"}],"subject":[],"published":{"date-parts":[[2021,1]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Theoretical study of boron, beryllium and lithium clusters (n=2\u20136), adsorption on graphitic carbon nitride and the study of acceptor-donor orbital of the coordination of a styrene molecule on [cluster\/g-C3N4] systems","name":"articletitle","label":"Article Title"},{"value":"Journal of Molecular Graphics and Modelling","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.jmgm.2020.107772","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2020 Elsevier Inc. All rights reserved.","name":"copyright","label":"Copyright"}],"article-number":"107772"}}