{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,21]],"date-time":"2026-01-21T17:34:13Z","timestamp":1769016853716,"version":"3.49.0"},"reference-count":37,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2019,12,26]],"date-time":"2019-12-26T00:00:00Z","timestamp":1577318400000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/www.springer.com\/tdm"},{"start":{"date-parts":[[2019,12,26]],"date-time":"2019-12-26T00:00:00Z","timestamp":1577318400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/www.springer.com\/tdm"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Mol Model"],"published-print":{"date-parts":[[2020,1]]},"DOI":"10.1007\/s00894-019-4279-x","type":"journal-article","created":{"date-parts":[[2019,12,26]],"date-time":"2019-12-26T07:02:50Z","timestamp":1577343770000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":13,"title":["A pursuit to design highly sensitive fullerene-based sensors: adsorption and dissociation phenomenon of toxic sulfur gases on B40 fullerene"],"prefix":"10.1007","volume":"26","author":[{"given":"Jupinder","family":"Kaur","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ravinder","family":"Kumar","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Rajan","family":"Vohra","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ravinder Singh","family":"Sawhney","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2019,12,26]]},"reference":[{"key":"4279_CR1","doi-asserted-by":"publisher","first-page":"727","DOI":"10.1038\/nchem.1999","volume":"6","author":"HJ Zhai","year":"2014","unstructured":"Zhai HJ, Zhao YF, Li WL, Chen Q, Bai H, Hu HS, Piazza ZA, Tian WJ, Lu HG, Wu YB, Mu YW, Wei GF, Liu ZP, Li J, Li SD, Wang LS (2014) Observation of an all-boron fullerene. Nat Chem 6:727\u2013731. https:\/\/doi.org\/10.1038\/nchem.1999","journal-title":"Nat Chem"},{"key":"4279_CR2","doi-asserted-by":"publisher","first-page":"38","DOI":"10.1016\/j.ssc.2015.05.013","volume":"217","author":"Zhi Yang","year":"2015","unstructured":"Yang Z, Ji YL, Lan G, Xu LC, Liu X, Xu B (2015) Design molecular rectifier and photodetector with all boron fullerene. Solid State Commun 217:38 https:\/\/doi.org\/10.1016\/j.ssc.2015.05.013","journal-title":"Solid State Communications"},{"issue":"45","key":"4279_CR3","doi-asserted-by":"publisher","first-page":"11208","DOI":"10.1021\/acs.jpca.5b07173","volume":"119","author":"W Fa","year":"2015","unstructured":"Fa W, Chen S, Pande S, Zeng XC (2015) Stability of metal encapsulating boron fullerene B40. J Phys Chem A 119(45):11208\u201311214. https:\/\/doi.org\/10.1021\/acs.jpca.5b07173","journal-title":"J Phys Chem A"},{"issue":"46","key":"4279_CR4","doi-asserted-by":"publisher","first-page":"40155","DOI":"10.1039\/C6RA00179C","volume":"6","author":"Wei Wang","year":"2016","unstructured":"Wang W, Guo YD, Yan XH (2016) The spin-dependent transport of transition-metal-encapsulated B40 fullerene. RSC Adv. https:\/\/doi.org\/10.1039\/C6RA00179C","journal-title":"RSC Advances"},{"key":"4279_CR5","doi-asserted-by":"publisher","first-page":"76","DOI":"10.1016\/j.cplett.2016.05.014","volume":"654","author":"E Shakerzadeh","year":"2016","unstructured":"Shakerzadeh E, Biglari Z, Tahmasebi E (2016) M-B40 (M = Li, Na, K) serving as a potential promising novel NLO nanomaterial. Chem Phys Lett 654:76\u201380. https:\/\/doi.org\/10.1016\/j.cplett.2016.05.014","journal-title":"Chem Phys Lett"},{"key":"4279_CR6","doi-asserted-by":"publisher","first-page":"204","DOI":"10.1016\/j.physe.2017.08.011","volume":"94","author":"Z Li","year":"2017","unstructured":"Li Z, Yu G, Zhang X, Huang X, Chen W (2017) Bonding the Superalkali M3O (M=Li and K): an effective strategy to improve the electronic and nonlinear optical properties of the inorganic B40 nanocage. Phys E: Low-dimensional Syst Nanostruct 94:204\u2013210. https:\/\/doi.org\/10.1016\/j.physe.2017.08.011","journal-title":"Phys E: Low-dimensional Syst Nanostruct"},{"key":"4279_CR7","doi-asserted-by":"publisher","first-page":"354","DOI":"10.1016\/j.physe.2016.08.002","volume":"84","author":"EV Shah","year":"2016","unstructured":"Shah EV, Roy DR (2016) Sc3N and Sc2C2 encapsulated B40: smarter than its carbon analogue. Phys E 84:354\u2013360. https:\/\/doi.org\/10.1016\/j.physe.2016.08.002","journal-title":"Phys E"},{"issue":"12","key":"4279_CR8","doi-asserted-by":"publisher","first-page":"1264","DOI":"10.1007\/s40843-017-9123-8","volume":"60","author":"J Wang","year":"2017","unstructured":"Wang J, Yu T, Gao Y, Wang Z (2017) All-Boron fullerene B40: a superatomic structure. Sci China Mater 60(12):1264\u20131268. https:\/\/doi.org\/10.1007\/s40843-017-9123-8","journal-title":"Sci China Mater"},{"key":"4279_CR9","doi-asserted-by":"publisher","first-page":"351","DOI":"10.1007\/s00894-017-3520-8","volume":"23","author":"R Kaur","year":"2017","unstructured":"Kaur R, Kaur J (2017) The electronic transport properties of B40 fullerenes with chalcogens as anchor atoms. J Mol Model 23:351. https:\/\/doi.org\/10.1007\/s00894-017-3520-8","journal-title":"J Mol Model"},{"key":"4279_CR10","doi-asserted-by":"publisher","unstructured":"Kaur J, Kaur R (2017) To delve about the charge transport properties of p-block elements doped M-B40 (M= Al, Si, P, S) molecular device. 8th ICCCNT 1-4. https:\/\/doi.org\/10.1109\/ICCCNT.2017.8203969","DOI":"10.1109\/ICCCNT.2017.8203969"},{"key":"4279_CR11","doi-asserted-by":"publisher","first-page":"9952","DOI":"10.1038\/srep09952","volume":"5","author":"H Dong","year":"2015","unstructured":"Dong H, Hou T, Lee ST, Li Y (2015) New Ti-decorated B40 fullerene as a promising hydrogen storage material. Sci Rep 5:9952. https:\/\/doi.org\/10.1038\/srep09952","journal-title":"Sci Rep"},{"issue":"9","key":"4279_CR12","doi-asserted-by":"publisher","first-page":"1084","DOI":"10.1016\/j.cap.2015.06.008","volume":"15","author":"Huilong Dong","year":"2015","unstructured":"Dong H, Lin B, Gilmore K, Hou T, Lee ST, Li Y (2015) B40 fullerene: an efficient material for CO2 capture, storage and separation. Curr Appl Phys 15:1084 https:\/\/doi.org\/10.1016\/j.cap.2015.06.008","journal-title":"Current Applied Physics"},{"key":"4279_CR13","doi-asserted-by":"publisher","first-page":"38","DOI":"10.1016\/j.commatsci.2015.06.005","volume":"108","author":"G Gao","year":"2015","unstructured":"Gao G, Ma F, Jiao Y, Sun Q, Jiao Y, Waclawik E, Du A (2015) Modelling CO2 adsorption and separation on experimentally-realized B40 fullerene. Comput Mater Sci 108:38\u201341. https:\/\/doi.org\/10.1016\/j.commatsci.2015.06.005","journal-title":"Comput Mater Sci"},{"key":"4279_CR14","doi-asserted-by":"publisher","first-page":"315","DOI":"10.1016\/j.molliq.2016.07.147","volume":"223","author":"M Moradi","year":"2016","unstructured":"Moradi M, Vahabi V, Bodaghi A (2016) Computational study on the fullerene-like B40 Borospherene properties and its interaction with ammonia. J Mol Liq 223:315\u2013320. https:\/\/doi.org\/10.1016\/j.molliq.2016.07.147","journal-title":"J Mol Liq"},{"key":"4279_CR15","doi-asserted-by":"publisher","first-page":"16992","DOI":"10.1016\/j.ijhydene.2016.07.118","volume":"41","author":"C Tang","year":"2016","unstructured":"Tang C, Zhang X (2016) The hydrogen storage capacity of Sc atoms decorated porous boron fullerene B40: a DFT study. Int J Hydrog Energy 41:16992\u201316999. https:\/\/doi.org\/10.1016\/j.ijhydene.2016.07.118","journal-title":"Int J Hydrog Energy"},{"key":"4279_CR16","doi-asserted-by":"publisher","first-page":"360","DOI":"10.1016\/j.cplett.2017.11.045","volume":"691","author":"Z Maniei","year":"2018","unstructured":"Maniei Z, Shakerzadeh E, Mahdavifar Z (2018) Theoretical approach into potential possibility of efficient NO2 detection via B40 and Li-B40 fullerenes. Chem Phys Lett 691:360\u2013365. https:\/\/doi.org\/10.1016\/j.cplett.2017.11.045","journal-title":"Chem Phys Lett"},{"key":"4279_CR17","doi-asserted-by":"publisher","first-page":"075501","DOI":"10.1088\/0957-4484\/27\/7\/075501","volume":"27","author":"B Lin","year":"2016","unstructured":"Lin B, Dong H, Du C, Hou T, Lin H, Li Y (2016) B40 fullerene as a highly sensitive molecular device for NH3 detection at low bias: a first-principles study. Nanotechnology 27:075501. https:\/\/doi.org\/10.1088\/0957-4484\/27\/7\/075501","journal-title":"Nanotechnology"},{"key":"4279_CR18","unstructured":"Atomistic Toolkit Manual, Quantumwise Inc. Atomistix toolkit version 13.8.0, Quantumwise A\/S (http:\/\/quantumwise.com)"},{"key":"4279_CR19","doi-asserted-by":"publisher","first-page":"151","DOI":"10.1016\/S0301-0104(02)00446-9","volume":"281","author":"Y Xue","year":"2002","unstructured":"Xue Y, Datta S, Ratner MA (2002) First-principles based matrix Green\u2019s function approach to molecular electronic devices: general formulism. Chem Phys 281:151. https:\/\/doi.org\/10.1016\/S0301-0104(02)00446-9","journal-title":"Chem Phys"},{"key":"4279_CR20","doi-asserted-by":"publisher","first-page":"165401","DOI":"10.1103\/PhysRevB.65.165401","volume":"65","author":"M Brandbyge","year":"2002","unstructured":"Brandbyge M, Mozos JL, Ordejon P, Taylor J, Stokbro K (2002) Density-functional method for non-equilibrium electron transport. Phys Rev B 65:165401. https:\/\/doi.org\/10.1103\/PhysRevB.65.165401","journal-title":"Phys Rev B"},{"key":"4279_CR21","doi-asserted-by":"publisher","first-page":"245407","DOI":"10.1103\/PhysRevB.63.245407","volume":"63","author":"J Taylor","year":"2001","unstructured":"Taylor J, Guo H, Wang J (2001) Ab initio modeling of quantum transport properties of molecular electronic devices. Phys Rev B 63:245407. https:\/\/doi.org\/10.1103\/PhysRevB.63.245407","journal-title":"Phys Rev B"},{"key":"4279_CR22","doi-asserted-by":"publisher","first-page":"211","DOI":"10.1016\/S0921-4526(01)01449-1","volume":"314","author":"AD Carlo","year":"2002","unstructured":"Carlo AD (2002) Tight-binding methods for transport and optical properties in realistic nanostructures. Physica B 314:211\u2013219","journal-title":"Physica B"},{"key":"4279_CR23","doi-asserted-by":"publisher","first-page":"1497","DOI":"10.1088\/0034-4885\/67\/8\/R04","volume":"67","author":"A Pecchia","year":"2004","unstructured":"Pecchia A, Carlo AD (2004) Atomistic theory of transport in organic and inorganic nanostructures. Rep Prog Phys 67:1497\u20131562","journal-title":"Rep Prog Phys"},{"issue":"8","key":"4279_CR24","doi-asserted-by":"publisher","first-page":"4722","DOI":"10.1103\/PhysRevB.56.4722","volume":"56","author":"M Magoga","year":"1997","unstructured":"Magoga M, Joachim C (1997) Conductance and transparence of long molecular wires. Phys Rev B 56(8):4722\u20134729. https:\/\/doi.org\/10.1103\/PhysRevB.56.4722","journal-title":"Phys Rev B"},{"key":"4279_CR25","doi-asserted-by":"publisher","first-page":"1989","DOI":"10.1103\/PhysRevB.60.1989","volume":"60","author":"S Corbel","year":"1999","unstructured":"Corbel S, Cerda J, Sautet P (1999) Ab initio calculations of scanning tunneling microscopy images within a scattering formalism. Phys Rev B 60:1989\u20131999","journal-title":"Phys Rev B"},{"issue":"12","key":"4279_CR26","doi-asserted-by":"publisher","first-page":"7965","DOI":"10.1103\/PhysRevB.61.7965","volume":"61","author":"J Cerd\u00e1","year":"2000","unstructured":"Cerd\u00e1 J, Soria F (2000) Accurate and transferable extended Huckel type tight-binding parameters. Phys Rev B 61(12):7965\u20137971. https:\/\/doi.org\/10.1103\/PhysRevB.61.7965","journal-title":"Phys Rev B"},{"issue":"15","key":"4279_CR27","doi-asserted-by":"publisher","first-page":"10451","DOI":"10.1103\/PhysRevB.62.10451","volume":"62","author":"EG Emberly","year":"2001","unstructured":"Emberly EG, Kirczenow G (2001) Multiterminal molecular wire systems: a self-consistent theory and computer simulations of charging and transport. Phys Rev B 62(15):10451\u201310458. https:\/\/doi.org\/10.1103\/PhysRevB.62.10451","journal-title":"Phys Rev B"},{"key":"4279_CR28","doi-asserted-by":"publisher","first-page":"064707","DOI":"10.1063\/1.1961289","volume":"123","author":"F Zahid","year":"2005","unstructured":"Zahid F, Paulsson M, Polizzi E, Ghosh AW, Siddiqui L, Datta S (2005) A self-consistent transport model for molecular conduction based on extended Huckel theory with full three-dimensional electro statistics. J Chem Phys 123:064707. https:\/\/doi.org\/10.1063\/1.1961289","journal-title":"J Chem Phys"},{"key":"4279_CR29","doi-asserted-by":"publisher","first-page":"043714","DOI":"10.1063\/1.2259818","volume":"100","author":"D Kienle","year":"2006","unstructured":"Kienle D, Cerda JI, Ghosh AW (2006) Extended Huckel theory for band structure, chemistry and transport. I. Carbon nanotubes. J Appl Phys 100:043714. https:\/\/doi.org\/10.1063\/1.2259818","journal-title":"J Appl Phys"},{"key":"4279_CR30","doi-asserted-by":"publisher","first-page":"043715","DOI":"10.1063\/1.2259820","volume":"100","author":"D Kienle","year":"2006","unstructured":"Kienle D, Bevan KH, Liang G-C, Siddiqui L, Cerda JI, Ghosh AW (2006) Extended Huckel theory for band structure, chemistry and transport. II. Carbon nanotubes. J Appl Phys 100:043715. https:\/\/doi.org\/10.1063\/1.2259820","journal-title":"J Appl Phys"},{"key":"4279_CR31","doi-asserted-by":"publisher","first-page":"104701","DOI":"10.1063\/1.3191784","volume":"131","author":"M Fronzi","year":"2009","unstructured":"Fronzi M, Ssoon A, Delley B, Traversa E, Stampfly C (2009) Stability and morphology of cerium oxide surfaces in an oxidizing environment: a first-principles investigation. J Chem Phys 131:104701. https:\/\/doi.org\/10.1063\/1.3191784","journal-title":"J Chem Phys"},{"key":"4279_CR32","first-page":"9188","volume":"11","author":"M Fronzi","year":"2009","unstructured":"Fronzi M, Ssoon A, Delley B, Traversa E, Stampfly C (2009) Water adsorption on the stoichiometric and reduced CeO2(111) surface: a first-principles investigation. Physiol Chem Phys 11:9188\u20139199","journal-title":"Physiol Chem Phys"},{"key":"4279_CR33","doi-asserted-by":"publisher","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","volume":"77","author":"JP Perdew","year":"1996","unstructured":"Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865. https:\/\/doi.org\/10.1103\/PhysRevLett.77.3865","journal-title":"Phys Rev Lett"},{"key":"4279_CR34","doi-asserted-by":"publisher","first-page":"257","DOI":"10.1007\/s11224-017-1025-9","volume":"29","author":"GK Walia","year":"2018","unstructured":"Walia GK, Randhawa DK (2018). Struct Chem 29:257. https:\/\/doi.org\/10.1007\/s11224-017-1025-9","journal-title":"Struct Chem"},{"key":"4279_CR35","doi-asserted-by":"publisher","first-page":"94","DOI":"10.1007\/s00894-018-3631-x","volume":"24","author":"GK Walia","year":"2018","unstructured":"Walia GK, Randhawa DK (2018) Adsorption and dissociation of sulphur based toxic gas molecules on silicene nanoribbons: a quest for high performance gas sensors and catalysts. J Mol Model 24:94. https:\/\/doi.org\/10.1007\/s00894-018-3631-x","journal-title":"J Mol Model"},{"key":"4279_CR36","doi-asserted-by":"publisher","first-page":"51027","DOI":"10.1039\/c7ra11106a","volume":"7","author":"Y Yong","year":"2017","unstructured":"Yong Y, Cui H, Zhou Q, Su X, Kuang Y, Li X (2017) Adsorption of gas molecules on graphitic GaN sheet and its implications for molecule sensors. RSC Adv 7:51027. https:\/\/doi.org\/10.1039\/c7ra11106a","journal-title":"RSC Adv"},{"key":"4279_CR37","doi-asserted-by":"publisher","first-page":"271","DOI":"10.1016\/j.cplett.2004.02.026","volume":"387","author":"S Peng","year":"2004","unstructured":"Peng S, Cho K, Qi P, Dai H (2004) Ab initio study of CNT NO2 gas sensor. Chem Phys Lett 387:271\u2013276. https:\/\/doi.org\/10.1016\/j.cplett.2004.02.026","journal-title":"Chem Phys Lett"}],"container-title":["Journal of Molecular Modeling"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-019-4279-x.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/article\/10.1007\/s00894-019-4279-x\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-019-4279-x.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2020,12,25]],"date-time":"2020-12-25T00:22:51Z","timestamp":1608855771000},"score":1,"resource":{"primary":{"URL":"http:\/\/link.springer.com\/10.1007\/s00894-019-4279-x"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2019,12,26]]},"references-count":37,"journal-issue":{"issue":"1","published-print":{"date-parts":[[2020,1]]}},"alternative-id":["4279"],"URL":"https:\/\/doi.org\/10.1007\/s00894-019-4279-x","relation":{},"ISSN":["1610-2940","0948-5023"],"issn-type":[{"value":"1610-2940","type":"print"},{"value":"0948-5023","type":"electronic"}],"subject":[],"published":{"date-parts":[[2019,12,26]]},"assertion":[{"value":"22 August 2019","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"17 December 2019","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"26 December 2019","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Compliance with ethical standards"}},{"value":"The authors declare that they have no conflict of interest.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Conflict of interest"}}],"article-number":"17"}}