"

Cookies ussage consent

Our site saves small pieces of text information (cookies) on your device in order to deliver better content and for statistical purposes. You can disable the usage of cookies by changing the settings of your browser. By browsing our site without changing the browser settings you grant us permission to store that information on your device.

I agree, do not show this message again.

Density functional theory investigation of p-aminothiophenol molecules adsorbed on gold nanoparticles

D. MANIU1,* , V. CHIS1, M. BAIA1, F. TODERAS1, S. ASTILEAN1

Affiliation

  1. Physics Faculty, Babes-Bolyai University, M. Kogalniceanu 1, 400084, Cluj-Napoca, Romania

Abstract

The current investigation is focused on quantum-chemical calculation and modelling of the SERS spectra for paminothiophenol molecules on gold nanoparticles. The DFT calculations are undertaken for p-aminothiophenol with S-H groups replaced by an S-Au bond. This model allows for more appropriate vibrational modes, electronic levels and transition moments description of the adsorbed p-aminothiophenol. Strong S-Au covalent bonding is indicated by the large concentration of electron density between S and bonded Au atoms and by distinctly directional Au-S-C bond whose bond angle is 105º..

Keywords

Self-assembled, P-aminothiophenol, Density functional theory.

Submitted at: Nov. 15, 2006
Accepted at: March 15, 2007

Citation

D. MANIU, V. CHIS, M. BAIA, F. TODERAS, S. ASTILEAN, Density functional theory investigation of p-aminothiophenol molecules adsorbed on gold nanoparticles, Journal of Optoelectronics and Advanced Materials Vol. 9, Iss. 3, pp. 733-736 (2007)