Ammonia adsorption and saturation on small Si cluster surfaces: a full-potential linear-muffin-tin-orbital molecular-dynamics study

被引：15

作者：

Qiu, M ^{[1
]}

Zhou, XY

Jiang, M

Cao, PL

Zeng, Z

机构：

[1] Zhejiang Univ, Dept Phys, Hangzhou 310027, Peoples R China

[2] Zhejiang Univ, State Key Lab Silicon Mat, Hangzhou 310027, Peoples R China

[3] Acad Sinica, Inst Solid State Phys, Hefei 230031, Peoples R China

来源：

PHYSICS LETTERS A | 1998年 / 245卷 / 05期

关键词：

D O I：

10.1016/S0375-9601(98)00372-7

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Using the linear-muffin-tin-orbital (LMTO) method, we perform a first-principles full-potential molecular-dynamics study to obtain the structure and geometrical parameters for ammonia adsorption on the surfaces of small silicon cluster. The possible adsorption site has been obtained, and the adsorption energy has been calculated. We also perform saturation studies for these systems. (C) 1998 Elsevier Science B.V.

引用

页码：430 / 434

页数：5

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