P掺杂单壁硅纳米管Mg原子吸附性能的第一性原理研究

计算物理 ›› 2016, Vol. 33 ›› Issue (5): 554-560.

P掺杂单壁硅纳米管Mg原子吸附性能的第一性原理研究

周爽, 刘贵立, 姜艳, 宋媛媛

沈阳工业大学建筑与土木工程学院, 沈阳 110870

收稿日期:2015-11-30 修回日期:2016-03-02 出版日期:2016-09-25 发布日期:2016-09-25
作者简介:周爽(1992-),女,硕士研究生,研究方向为材料电子结构与力学性能演化规律,E-mail:1587932347@qq.com
基金资助:
国家自然科学基金（51371049）和辽宁省自然科学基金（20102173）资助项目

Adsorbing of Magnesium on Phosphorus-Doping Single-Walled Silicon Nanotubes: First-principles Study

ZHOU Shuang, LIU Guili, JIANG Yan, SONG Yuanyuan

College of Architecture and Civil Engineering, Shenyang University of Technology, Shenyang 110870, China

Received:2015-11-30 Revised:2016-03-02 Online:2016-09-25 Published:2016-09-25

摘要/Abstract

摘要： 采用密度泛函理论的广义梯度近似和平面波赝势方法，研究P掺杂单壁硅纳米管对Mg原子的吸附性能.计算本征、掺杂P、施加形变作用（压缩和拉伸）的（6，6）硅纳米管外壁对Mg原子的吸附能，分析掺杂P前后的成键情况及电荷布局数.结果表明，掺杂P使体系形成Mg-P和Si-P间的离子性键，增强了Si-Si间的离子性键，P掺杂硅纳米管超晶格中离子键与共价键共存；掺杂P后显著提高了硅纳米管外壁对Mg原子的吸附能力；硅纳米管外壁对Mg原子的吸附能在0.25%，0.50%，1.00%，1.25%的压缩量和1.00%，1.25%的拉伸量时增大，可显著增强硅纳米管材料作为增强相时与基体界面间结合的粘附性.

关键词: 密度泛函理论, 单壁硅纳米管, P掺杂, Mg原子吸附

Abstract: Adsorption characteristics of magnesium atoms on phosphorus-doped single-walled silicon nanotubes (SWSiNTs) are studied using plane wave pseudopotential method with generalized gradient approximation based on density functional theory. Adsorption energies of magnesium atoms on pure,phosphorus-doped and deformation effects (compressive or tensile) (6,6) SWSiNTs are calculated. Bond and Mulliken population of both pure and phosphorus-doped SWSiNTs are also analyzed.It shows that covalent bond and ionic bond conexist in armchair silicon nanotube superlattices doped with phosphorus atoms by forming ionic bond of Mg-P and Si-P,and enhancing ionic bond of Si-Si. Adsorption energy of Mg atom on SWSiNTs are improved significantly by doping phosphorus atoms. Adsorption energy are also increased under compressive deformation at 0.25%,0.50%,1.00%,1.25% and tensile deformation at 1.00%,1.25%. It enhances adhesion of interface of silicon nanotubes as reinforce combined with matrix.

Key words: first-principles, single-walled silicon nanotubes, phosphorus-doping, adsorption of magnesium atom

中图分类号:

O469

周爽, 刘贵立, 姜艳, 宋媛媛. P掺杂单壁硅纳米管Mg原子吸附性能的第一性原理研究[J]. 计算物理, 2016, 33(5): 554-560.

ZHOU Shuang, LIU Guili, JIANG Yan, SONG Yuanyuan. Adsorbing of Magnesium on Phosphorus-Doping Single-Walled Silicon Nanotubes: First-principles Study[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2016, 33(5): 554-560.

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