Please use this identifier to cite or link to this item: https://doi.org/10.1016/S0009-2614(01)00179-8
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dc.titleThe binding of benzene on Si(1 1 1)- (7×7) : a theoretical modelling approach
dc.contributor.authorWang, Z.H.
dc.contributor.authorCao, Y.
dc.contributor.authorXu, G.Q.
dc.date.accessioned2014-10-16T08:45:10Z
dc.date.available2014-10-16T08:45:10Z
dc.date.issued2001-04-13
dc.identifier.citationWang, Z.H., Cao, Y., Xu, G.Q. (2001-04-13). The binding of benzene on Si(1 1 1)- (7×7) : a theoretical modelling approach. Chemical Physics Letters 338 (1) : 7-13. ScholarBank@NUS Repository. https://doi.org/10.1016/S0009-2614(01)00179-8
dc.identifier.issn00092614
dc.identifier.urihttp://scholarbank.nus.edu.sg/handle/10635/95215
dc.description.abstractThe molecular adsorption of benzene on the Si(111)-(7×7) surface has been studied using a combination of semi-empirical (PM3) and density functional theory (DFT) (pBP86/DN**) methods with cluster models. Two di-σ bonded adsorption configurations corresponding to the 1,2 and 1,4 states are considered. Energy calculations by both theoretical methods have revealed that the 1,4 state is thermodynamically favoured over the 1,2 state. In particular, the adsorption energy and vibrational frequencies of the 1,4 state predicted by the DFT method are in excellent agreement with the experimental observations, which further confirms the 1,4-cyclohexadiene-like binding state of benzene on Si(111)-(7×7). © 2001 Elsevier Science B.V.
dc.description.urihttp://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.1016/S0009-2614(01)00179-8
dc.sourceScopus
dc.typeArticle
dc.contributor.departmentCHEMISTRY
dc.description.doi10.1016/S0009-2614(01)00179-8
dc.description.sourcetitleChemical Physics Letters
dc.description.volume338
dc.description.issue1
dc.description.page7-13
dc.description.codenCHPLB
dc.identifier.isiut000168187400002
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