[1]杨春,廖子夷,余毅,等.Si表面Si-OH、SiO2结构的LDA与GGA研究[J].深圳大学学报理工版,2008,25(2):187-191.
 YANG Chun,LIAO Zi-yi,YU Yi,et al.The approximate calculation of Si-OH SiO2 on Si surface by LDA and GGA method[J].Journal of Shenzhen University Science and Engineering,2008,25(2):187-191.
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Si表面Si-OH、SiO2结构的LDA与GGA研究()
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《深圳大学学报理工版》[ISSN:1000-2618/CN:44-1401/N]

卷:
第25卷
期数:
2008年2期
页码:
187-191
栏目:
材料科学
出版日期:
2008-04-30

文章信息/Info

Title:
The approximate calculation of Si-OH SiO2 on Si surface by LDA and GGA method
文章编号:
1000-2618(2008)02-0187-05
作者:
杨春1 廖子夷2 余毅2周明秀1郁卫飞3黄辉3
1)四川师范大学计算机软件重点实验室,成都 610068;
2)四川师范大学化学与材料学院,成都 610068;
3)中国工程物理研究院化工材料研究所,四川绵阳 621000
Author(s):
YANG Chun1LIAO Zi-yi1YU Yi2ZHOU Ming-xiu1YU Wei-fei3and HUANG Hui3
1)Key Laboratory of Computer Software Science,Sichuan Normal University,Chengdu 610068,P.R.China
2)College of Chemistry and Material Science,Chengdu 610068,P.R.China
3)China Academy of Engineering Physics,Mianyang,Sichuan 621000,P.R.China
关键词:
Si-OHSiO2密度泛函局域密度近似广义梯度近似
Keywords:
Si-OH surfaceSiO2density functionalLDAGGA
分类号:
O472+.1
文献标志码:
A
摘要:
在Si(001)面上建立2×1两种模型,表面分别为Si-OH结构和Si-O-Si桥氧结构.在周期性边界条件下的k空间中,采用局域密度近似法和广义梯度近似法,对比计算两种体系的能量和表面结构.研究表明,广义梯度近似法更适合硅复合材料表面Si-OH和SiO2结构的计算.
Abstract:
Two models have been buit on 2×1 Si (001) surfaces whose structures are Si-OH and Si-O-Si oxygenic bridge.The system energies and surface structures are comparatively calculated by generalized gradient approximation (GGA) and local density approximation (LDA),based on density functional theory (DFT) in k-point space with periodic boundary condition.After analysis of the calculation data in comparison with the experiment data,it is concluded that using GGA method is more suitable than LDA to calculate the surface structure of Si compound materials.

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备注/Memo

备注/Memo:
收稿日期:2007-10-15;修回日期:2008-02-18
基金项目:国家“973”重点基础研究发展规划资助项目 (61363Z01.3);四川省杰出青年基金资助项目(07ZQ026-021);中国工程物理研究院化工材料研究所资助项目
作者简介:杨春(1970-),男(汉族),四川省平武县人,四川师范大学教授、博士.E-mail: chunyang_2000@263.net
更新日期/Last Update: 2008-05-10