DENSITY FUNCTIONAL THEORY STUDIES ON THE ADSORPTION OF 4-METHYLBENZENETHIOL AND 4-ETHYLBENZENETHIOL MOLECULES ONAu(111)SURFACE

Xiaoliang Fang, Xiaoli Fan (), Runxin Ran and Pin Xiao
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Xiaoliang Fang: School of Materials Science and Engineering, State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, 127 YouYi Western Road, Xi'an, Shaanxi 710072, P. R. China
Xiaoli Fan: School of Materials Science and Engineering, State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, 127 YouYi Western Road, Xi'an, Shaanxi 710072, P. R. China
Runxin Ran: School of Materials Science and Engineering, State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, 127 YouYi Western Road, Xi'an, Shaanxi 710072, P. R. China
Pin Xiao: School of Materials Science and Engineering, State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, 127 YouYi Western Road, Xi'an, Shaanxi 710072, P. R. China

Surface Review and Letters (SRL), 2014, vol. 21, issue 06, 1-8

Abstract: The nondissociative and dissociated adsorptions of 4-methylbenzenethiol (4-MBT) and 4-ethylbenzenethiol (4-EBT) onAu(111)surface were studied by applying the first-principles method based on density functional theory. The effects of coverage and vdW interactions on adsorptions were investigated. Adsorption energies and tilt angles of both 4-MBT and 4-EBT decrease with the increase of the coverage, and vdW interactions can affect the adsorption configuration and energy. More importantly, in the case of 4-EBT adsorption, we have studied the effects of ethyl group's orientation on the adsorption configuration and energy. Calculation results show that ethyl group's orientation has little effect on the adsorption energy, but changes the tilt angle by around 7°. Our calculations provide a deeper elucidation of the observed adsorption configuration for 4-EBT onAu(111).

Keywords: Density functional theory; 4-methylbenzenethiol; 4-ethylbenzenethiol; coverage; Van der Waals (search for similar items in EconPapers)
Date: 2014
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DOI: 10.1142/S0218625X14500875

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