LOCAL-DENSITY-APPROXIMATION-BASED SIMULATIONS OF HYDROCARBON INTERACTIONS WITH APPLICATIONS TO DIAMOND CHEMICAL VAPOR-DEPOSITION

被引：54

作者：

PEDERSON, MR

JACKSON, KA

PICKETT, WE

机构：

[1] Complex Systems Theory Branch, Naval Research Laboratory

来源：

PHYSICAL REVIEW B | 1991年 / 44卷 / 08期

关键词：

D O I：

10.1103/PhysRevB.44.3891

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Our automated all-electron local-orbital-based cluster computer codes have been used to study a variety of hydrocarbon interactions providing an atomistic understanding of some processes occurring during diamond chemical vapor deposition. Static and quasidynamical local-spin-density-approximation-based simulations have been used to generate a database of hydrocarbon bond lengths and cohesive energies. In addition, we have calculated adsorbate cohesive energies and studied the effects of steric interference between neighboring adsorbates.

引用

页码：3891 / 3899

页数：9

共 48 条

[1] NONLOCAL PSEUDOPOTENTIALS IN MOLECULAR-DYNAMIC DENSITY-FUNCTIONAL THEORY - APPLICATION TO SIO2 [J].