Lowest-energy site for hydrogen in diamond

被引：37

作者：

Saada, D ^{[1
]}

Adler, J

Kalish, R

机构：

[1] Technion Israel Inst Technol, Dept Phys, IL-32000 Haifa, Israel

[2] Technion Israel Inst Technol, Inst Solid State, IL-32000 Haifa, Israel

来源：

PHYSICAL REVIEW B | 2000年 / 61卷 / 16期

关键词：

D O I：

10.1103/PhysRevB.61.10711

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We investigate the locations, electronic energy levels and motion of hydrogen in diamond with tight-binding total energy calculations and Molecular Dynamics simulations. A lowest energy site for hydrogen in diamond is found. It is a sixfold degenerate site (with respect to the C-C bond), giving rise to a dangling bond and to a deep electronic level in the energy gap. The motion of the hydrogen atom in the diamond crystal is jumplike between these stable sites, starting at above similar to 400 K. It is a coupled-barrier diffusion, with an activation energy of 0.9 eV.

引用

页码：10711 / 10715

页数：5

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