Ab initio calculation of the hydrogen molecule in silicon

被引：39

作者：

Nakamura, KG ^{[1
]}

Ishioka, K ^{[1
]}

Kitajima, M ^{[1
]}

Murakami, K ^{[1
]}

机构：

[1] UNIV TSUKUBA, INST SCI MAT, TSUKUBA, IBARAKI 305, JAPAN

来源：

SOLID STATE COMMUNICATIONS | 1997年 / 101卷 / 10期

关键词：

semiconductors; electronic states;

D O I：

10.1016/S0038-1098(96)00694-1

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We have calculated potentials of hydrogen molecules in the silicon clusters (Si10H16) by the ab initio Hartree-Fock method. A tetrahedral site for the hydrogen molecule is a stable trapping site and the calculated vibrational frequency of the hydrogen molecule is 4470 cm(-1), which agrees resonably with the experimentally obtained frequency of H-2 in silicon crystal. (C) 1997 Published by Elsevier Science Ltd.

引用

页码：735 / 738

页数：4

共 19 条

[11]

Frisch M.J., 1995, GAUSSIAN 94 REVISION

[12] Formation of hydrogen molecules in n-type silicon [J].

Fukata, N ;

Sasaki, S ;

Murakami, K ;

Ishioka, K ;

Kitajima, M ;

Fujimura, S ;

Kikuchi, J .

JAPANESE JOURNAL OF APPLIED PHYSICS PART 2-LETTERS & EXPRESS LETTERS, 1996, 35 (8B) :L1069-L1071

[13] H-2-ASTERISK DEFECT IN CRYSTALLINE SILICON [J].

HOLBECH, JD ;

NIELSEN, BB ;

JONES, R ;

SITCH, P ;

OBERG, S .

PHYSICAL REVIEW LETTERS, 1993, 71 (06) :875-878

[14]

JOHNSON NM, 1987, PHYS REV B, V35, P4166, DOI 10.1103/PhysRevB.35.4166

[15] Hydrogen molecules in crystalline silicon treated with atomic hydrogen [J].

Murakami, K ;

Fukata, N ;

Sasaki, S ;

Ishioka, K ;

Kitajima, M ;

Fujimura, S ;

Kikuchi, J ;

Haneda, H .

PHYSICAL REVIEW LETTERS, 1996, 77 (15) :3161-3164

[16]

PEARTON SJ, 1992, HYDROGEN CRYSTALLINE

[17] THEORY OF HYDROGEN DIFFUSION AND REACTIONS IN CRYSTALLINE SILICON [J].

VAN DE WALLE, CG ;

DENTENEER, PJH ;

BARYAM, Y ;

PANTELIDES, ST .

PHYSICAL REVIEW B, 1989, 39 (15) :10791-10808

[18] ENERGIES OF VARIOUS CONFIGURATIONS OF HYDROGEN IN SILICON [J].

VAN DE WALLE, CG .

PHYSICAL REVIEW B, 1994, 49 (07) :4579-4585

[19]

VANDEWALLE, COMMUNICATION

← 1 2 →