Electronic structure of five-atomic thickness Cu, Ag, Au and Pd films with adsorbed chloride anion

被引：0

作者：

Nechaev, I. ^{[1
]}

Sokova, V. ^{[1
]}

Vvedenskii, A. ^{[1
]}

Grushevskaya, S. ^{[1
]}

机构：

[1] Voronezh State Univ, Voronezh 394006, Russia

来源：

COMPUTATION IN MODERN SCIENCE AND ENGINEERING VOL 2, PTS A AND B | 2007年 / 2卷

关键词：

ab initio calculations; electronic structure;

D O I：

暂无

中图分类号：

TP3 [计算技术、计算机技术];

学科分类号：

0812 ;

摘要：

The quantum chemical ab-initio electronic structure calculations of the statistically completely ordered Cu,Ag, Au and Pd (001) and (011) films with adsorbed chloride anion have been done using the Density Functional Theory in the framework of the linearized augmented plane-wave (LAPW) model in "muffin-tin" approach. Differential and integral density of states (DOS), valence bandwidth (Eval), work function (W) and X-ray emission and photoelectron spectra were calculated. It was established that Eval increases for 5.5-6 eV with full surface coverage (Theta=1) while W decreases its value for 4-5.5 eV.

引用

页码：488 / 490

页数：3