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Citation: CAO Mei-juan, CHEN Wen-kai, LIU Shu-hong, XU Ying, LI Jun-qian. A Density Functional Theoretical Study on the Chemical Adsorption of Benzene on Au(100) Surface[J]. Acta Physico-Chimica Sinica, ;2006, 22(01): 11-15. doi: 10.3866/PKU.WHXB20060103 shu

A Density Functional Theoretical Study on the Chemical Adsorption of Benzene on Au(100) Surface

1.
State Key Laboratory of Structural Chemistry, Department of Chemistry, Fuzhou University, Fuzhou 350002, P. R. China

Received Date: 16 May 2005
Available Online: 15 January 2006

Benzene adsorption on Au(100)-3×3 surface has been studied with periodical slab model by Vosko-Wilk-Nusair LDA functional under double numeric basis with polarization functions. The results of geometry optimization indicate that the hollow site in the highest coordination is energetically active for benzene adsorbed on Au(100) surface, and the adsorption energy is －184.8~－184.3 kJ•mol^-1. The benzene ring has been distorted, and the C—C bond has a considerable elongation. Two opposite carbon atoms are involved in the adsorption process leading to a rehybridization of the two carbon atoms from sp² to sp³, which makes the adsorbate state intermediate between benzene and 1,4-cyclohexadiene. The benzene adsorbed in the bridge and top positions is found to be energetically less favorable, and the adsorption energies are respectively －156.7~－145.3 kJ•mol^-1 and －116.5~－117.0 kJ•mol^-1. The geometry of benzene has a slight elongation. The molecular orbital analysis also indicates that the degenerate frontier molecular orbitals lose their degeneracy with decrease of symmetry. The LUMO of benzene has a od overlap with the d_z² orbital of Au atom. The two carbon atoms in the opposite positions are bonded to the near Au atoms with di-σ bonds.
- Benzene;Au(100);Adsorption;Density functional theory;Periodic slab mode
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