Please use this identifier to cite or link to this item: https://doi.org/10.1016/j.susc.2012.01.007
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dc.titleUnique geometric and electronic structure of CO adsorbed on Ge(100): A DFT study
dc.contributor.authorHe, J.H.
dc.contributor.authorZhang, Y.P.
dc.contributor.authorMao, W.
dc.contributor.authorXu, G.Q.
dc.contributor.authorTok, E.S.
dc.date.accessioned2014-10-16T08:47:07Z
dc.date.available2014-10-16T08:47:07Z
dc.date.issued2012-05
dc.identifier.citationHe, J.H., Zhang, Y.P., Mao, W., Xu, G.Q., Tok, E.S. (2012-05). Unique geometric and electronic structure of CO adsorbed on Ge(100): A DFT study. Surface Science 606 (9-10) : 784-790. ScholarBank@NUS Repository. https://doi.org/10.1016/j.susc.2012.01.007
dc.identifier.issn00396028
dc.identifier.urihttp://scholarbank.nus.edu.sg/handle/10635/95378
dc.description.abstractCO adsorption on the Ge(100) surface has been investigated using a slab model with density functional theory implemented in SIESTA. CO was found to be exclusively adsorbed on the asymmetric dimer with C attaching on the lower Ge dimer atom. The adsorption process is barrierless. The calculated adsorption energy and vibration frequencies are comparable to previous experimental results. The crystal orbital Hamilton analysis showed that the bonding between Ge and CO is mainly attributable to the Ge 4p z orbital overlapping with C 2 s, or with CO molecular orbitals 3σ and 4σ. The repulsive energy between adsorbed CO molecules is less than 1 kcal/mol. The diffusion barrier of CO on the Ge(100) surface is about 14 kcal/mol. © 2011 Elsevier B.V. All rights reserved.
dc.description.urihttp://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.1016/j.susc.2012.01.007
dc.sourceScopus
dc.subjectAdsorption
dc.subjectCarbon monoxide
dc.subjectCrystal orbital Hamilton population
dc.subjectDensity functional theory
dc.subjectGe(100)
dc.typeArticle
dc.contributor.departmentPHYSICS
dc.contributor.departmentCHEMISTRY
dc.description.doi10.1016/j.susc.2012.01.007
dc.description.sourcetitleSurface Science
dc.description.volume606
dc.description.issue9-10
dc.description.page784-790
dc.description.codenSUSCA
dc.identifier.isiut000302522500004
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