Hydrogenated silicon fullerenes: Effects of H on the stability of metal-encapsulated silicon clusters

被引：157

作者：

Kumar, V

Kawazoe, Y

机构：

[1] Tohoku Univ, Inst Mat Res, Aoba Ku, Sendai, Miyagi 9808577, Japan

[2] Tohoku Univ, Inst Interdisciplinary Res, Sendai, Miyagi 9808578, Japan

[3] Dr Vijay Kumar Fdn, Madras 600078, Tamil Nadu, India

来源：

PHYSICAL REVIEW LETTERS | 2003年 / 90卷 / 05期

关键词：

Approximation theory - Binding energy - Bonding - Chemical bonds - Composition effects - Encapsulation - Hydrogenation - Magnetic moments - Molecular structure - Numerical methods - Silicon compounds;

D O I：

10.1103/PhysRevLett.90.055502

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Ab initio calculations of H interaction on Si12M, Si18M2 (M=Cr, Mo, and W), and Zr@Si-16 fullerene (f) show relatively weak binding of H in agreement with experimental results of H free Si12M and Si18M2 clusters. Adsorption of H enhances sp(3) bonding between the Si atoms, weakens the M-Si cage interactions, and leads to distortions in the cages. Si12CrH12 has 4mu(B) magnetic moment in contrast to zero for Si12Cr. Removal of the M atom leads to stable empty cages of Si12H12, f-Si16H16, and f-Si20H20 with large highest occupied-lowest unoccupied molecular orbital gaps of 2.5-3.0 eV, making them attractive for optoelectronic applications.

引用

页码：4 / 055502

页数：4

共 12 条

[1] MIXED METAL-SILICON CLUSTERS FORMED BY CHEMICAL-REACTION IN A SUPERSONIC MOLECULAR-BEAM - IMPLICATIONS FOR REACTIONS AT THE METAL SILICON INTERFACE [J].