Please use this identifier to cite or link to this item: https://doi.org/10.1016/S0009-2614(01)00179-8
Title: The binding of benzene on Si(1 1 1)- (7×7) : a theoretical modelling approach
Authors: Wang, Z.H.
Cao, Y.
Xu, G.Q. 
Issue Date: 13-Apr-2001
Citation: Wang, 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
Abstract: The 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.
Source Title: Chemical Physics Letters
URI: http://scholarbank.nus.edu.sg/handle/10635/95215
ISSN: 00092614
DOI: 10.1016/S0009-2614(01)00179-8
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