Density functional study of non-polar surfaces of wurtzite CdSe

被引：19

作者：

Csik, I

Russo, SP

Mulvaney, P

机构：

[1] RMIT Univ, Sch Appl Sci, Melbourne, Vic 3001, Australia

[2] Univ Melbourne, Sch Chem, Melbourne, Vic, Australia

来源：

CHEMICAL PHYSICS LETTERS | 2005年 / 414卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2005.08.108

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A density functional method is employed to study reconstructions of wurtzite CdSe(10 (1) over bar0) and (11 (2) over bar0)non-polar surfaces. The reconstruction parameters were found to be in good agreement with experiment. The work function and surface energies of the two surfaces was also calculated. The (10 (1) over bar0) surface was found to have a considerably larger reconstruction energy. (c) 2005 Elsevier B.V. All rights reserved.

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页码：322 / 325

页数：4

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