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期刊论文

Evaluation of Basis Sets with 11-Electron Analytic Effective Core Potentials of Gold for Modeling Molecular Electronic Devices

侯士敏Shimin Hou* Rui Li Zekan Qian Jiaxing Zhang Ziyong Shen Xingyu Zhao and Zenquan Xue

J. Phys. Chem. A 2005, 109, 8356-8360,-0001,():

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摘要/描述

Three types of 11-electron analytic effective core potentials (ECPs) and their corresponding double-ú and single-ú basis sets of gold are evaluated using density functional theory (DFT) calculations. We find that, compared with basis sets derived for use with Hatree-Fock-based Los Alamos (LANL1) and Ermler- Christiansen (EC) ECPs, the DFT-derived Troullier-Martins (TM) ECP together with a single-ú basis set (TMSZ) is more suitable to describe not only the interaction between gold atoms with a benzene-1,4-dithiolate molecule but also the electronic structure of an infinite 1-dimensional monatomic gold chain. Hence, TMSZ is the best single-ú basis set with an 11-electron ECP for gold available currently to be used in theoretical calculations on electrical properties of molecular electronic devices with DFT based Green's function method employing a finite analytic basis of local orbitals.

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【免责声明】以下全部内容由[侯士敏]上传于[2010年01月29日 14时47分19秒],版权归原创者所有。本文仅代表作者本人观点,与本网站无关。本网站对文中陈述、观点判断保持中立,不对所包含内容的准确性、可靠性或完整性提供任何明示或暗示的保证。请读者仅作参考,并请自行承担全部责任。

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