Calculation of migration barriers on hydrogenated diamond surfaces

被引：7

作者：

Gali, A ^{[1
]}

Meszaros, A ^{[1
]}

Deak, P ^{[1
]}

机构：

[1] TECH UNIV BUDAPEST,DEPT ATOM PHYS,H-1521 BUDAPEST,HUNGARY

来源：

关键词：

diamond; surface diffusion; theory; PM3; method;

D O I：

10.1016/0925-9635(95)00398-3

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A very important question for modeling diamond growth is whether long-range surface migration should be taken into account as a limiting step in the growth on differently oriented surfaces. The migration of active surface sites as well as that of layer-building adsorbants (CH3, bridging CH2, etc.) is of interest. Calculation of migration barriers for polyatomic units is an extremely demanding computational task, especially since the surface has to be simulated appropriately. The PM3 semi-empirical method has already proven its usefulness in growth modeling studies. This method was used to calculate migration barriers in a static approximation (T = 0 K) on thin hydrogenated diamond slabs. Results are presented for C(111):H as well as for 2 x 1 reconstructed C(001):H surfaces.

引用

页码：613 / 616

页数：4

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