Surface interactions of Au(I) cyclo-trimer with Au(111) and Al(111) surfaces: A computational study
- 作者：Bhaskar Chilukuri bhaskar.chilukuri@gmail.com ; Thomas R. Cundari ; tomc@unt.edu
- 关键词：Organometallic semiconductors ; Metal&ndash ; semiconductor interfaces ; Density-functional theory calculations ; Self-assembled monolayers ; Metal&ndash ; organic electronics
- 刊名：Surface Science
- 出版年：2012
- 期刊代码：104_00396028
- 类别：ch
- 出版时间：July, 2012
- 卷：606
- 期：13-14
- 页码：1100-1107
- 文件大小：1064 K
摘要
A plane-wave density functional theory (DFT) study on surface interactions of a cyclo-[Au(渭-Pz)]3 monolayer (denoted as T), Pz = pyrazolate, with Au(111) and Al(111) surfaces (denoted as M鈥? has been performed. Structural and electronic properties at the M鈥测€揟 interfaces are determined from individually optimized structures of M鈥? T and M鈥测€揟. Results show that the gold pyrazolate trimer (T) binds more strongly on the Au(111) surface than on Al(111). Charge redistribution has been observed at both M鈥测€揟 interfaces, where charge is 鈥減ushed鈥?back towards the Au(111) surface from the trimer monolayer in Au(111)-T system, while the opposite happens in the Al(111)-T system where the charge is being pushed toward the trimer monolayer from the Al(111) surface. Considerable changes to the work function of Au(111) and Al(111) surfaces upon the trimer adsorption which arise from monolayer vacuum level shifts and dipole formation at the interfaces are calculated. The interaction between cyclo-[Au(渭-Pz)]3 with metal surfaces causes band broadening of the gold pyrazolate trimer in M鈥测€揟 systems. The present study aids better understanding of the role of intermolecular interactions, bond dipoles, energy-level alignment and electronic coupling at the interface of metal electrodes and organometallic semiconductor to help design metal-organic field effect transistors (MOFETs) and other organometallic electronic devices.