EMPIRICAL MOLECULAR-DYNAMICS CALCULATIONS FOR THE (001) AND (111) 2-X-1 RECONSTRUCTED SURFACES OF DIAMOND

被引：15

作者：

DYSON, AJ ^{[1
]}

SMITH, PV ^{[1
]}

机构：

[1] UNIV NEWCASTLE,DEPT PHYS,CALLAGHAN,NSW 2308,AUSTRALIA

来源：

SURFACE SCIENCE | 1994年 / 316卷 / 03期

关键词：

D O I：

10.1016/0039-6028(94)91223-8

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Reconstructions of the clean C(001) and C(111) surfaces have been examined via molecular dynamics simulations employing the Tersoff, modified Stillinger-Weber, and two Brenner potential functions. Activation barriers were estimated for the C(001)2 X 1 dimer reconstruction, and the C(111) pi-bonded chain reconstruction. Possible migration paths for adatoms on these reconstructed surfaces have also been determined.

引用

页码：309 / 316

页数：8

共 37 条

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Allen M.P., 1987, COMPUTER SIMULATION

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