Theoretical Study on the Reaction of PCl3/H2 on Silicon Substrate Surface

被引：0

作者：

许长志 ^{[1
]}

王艳丽 ^{[1
]}

马琳 ^{[1
]}

孙仁安 ^{[1
]}

机构：

[1] Liaoning Normal University

来源：

Chinese Journal of Structural Chemistry | 2009年 / 03期

关键词：

DFT; PCl3/H2; silicon substrate; reaction mechanism; theoretical study;

D O I：

10.14102/j.cnki.0254-5861.2009.03.003

中图分类号：

O611.3 [性质];

学科分类号：

070301 ; 081704 ;

摘要：

The reaction mechanism of PCl3/H2 on silicon substrate surface (simulated by Si4 cluster) was investigated with Density Functional Theory (DFT) at the B3LYP/6-311G** level. On silicon substrate, PCl3 firstly undergoes dissociative adsorption, and then the adsorption product reacts with H2 via a four-step multi-channel mode to give the final product PSi4 cluster. The geometries at each stationary point were fully optimized. The possible transition states were determined by vibrational mode analysis and IRC verification. And finally, the main reaction channel was given.

引用

页码：315 / 320

页数：6

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