AB-INITIO MOLECULAR-DYNAMICS STUDY OF THE STABILITY AND OPTICAL-PROPERTIES OF ULTRASMALL III-V HYDROGENATED CLUSTERS

被引：8

作者：

BUDA, F ^{[1
]}

FASOLINO, A ^{[1
]}

机构：

[1] UNIV MODENA, IST NAZL FIS MAT, DIPARTIMENTO FIS, I-41100 MODENA, ITALY

来源：

PHYSICAL REVIEW B | 1995年 / 52卷 / 08期

关键词：

D O I：

10.1103/PhysRevB.52.5851

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present an ab initio molecular-dynamics study of III-V hydrogenated microclusters with the purpose of identifying stable and optically active structures suitable for inclusion in zeolite cages. We find that the most stable and optically active clusters are distorted tetrahedral structures with a majority of atoms of group V. Cubic clusters show unexpected structural stability, but with negligible matrix element for optical transitions close to the energy gap. Our results are compatible with existing experimental data.

引用

页码：5851 / 5857

页数：7

共 14 条

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