DocumentCode :
2604227
Title :
Charge transfer of alkanethiolate adsorbed on Au(111) surface : First-principles calculations
Author :
Shih, Yu-Ching ; Chao, Sheng D. ; Wang, Yeng-Tseng ; Kan, Heng-Chuan ; Wu, Kuang-Chong
Author_Institution :
Nat. Center for High-Performance Comput., Nat. Appl. Res. Labs., Hsinchu
fYear :
2007
fDate :
2-5 Aug. 2007
Firstpage :
275
Lastpage :
278
Abstract :
The electronic structures of the self-assembled monolayers (SAMs) of n-alkanethiolate [CH3(CH2)nS, n=1-5] on Au(111) surface have been investigated using the state-of-the-art first-principles calculations. The adsorption energy, the tile angle, and the partial charge of n-alkanethiolate were presented. The charge transfer at the metal-molecule interface was calculated by the Mulliken population analysis. It was found that a net charge transfer of 0.11 e~0.15 e from gold surface to n-alkanethiolate molecules. Most of the charge transfer is accumulated in the carbon atom which is nearest to the sulfur atom. The result shows that the charge transfer is independent of chain length of n-alkanethiolate.
Keywords :
ab initio calculations; adsorption; band structure; charge exchange; monolayers; organic compounds; self-assembly; Mulliken population analysis; adsorption energy; charge transfer; electronic structures; first-principles calculations; n-alkanethiolate; self-assembled monolayers; Atomic force microscopy; Atomic layer deposition; Biosensors; Chaos; Charge transfer; Gold; Lattices; Optical surface waves; Stress; Superlattices; Mulliken population analysis; alkanethiolate; charge transfer; density functiion theory; self-assembled monolayer;
fLanguage :
English
Publisher :
ieee
Conference_Titel :
Nanotechnology, 2007. IEEE-NANO 2007. 7th IEEE Conference on
Conference_Location :
Hong Kong
Print_ISBN :
978-1-4244-0607-4
Electronic_ISBN :
978-1-4244-0608-1
Type :
conf
DOI :
10.1109/NANO.2007.4601188
Filename :
4601188
Link To Document :
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