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

• 作 者: XU Chang-Zhi WANG Yan-Li MA Li
• 机 构: LiaoningNormalUniversity
• 出 处: 结构化学
• 发表日期: 2009年3期
• 关键词: 衬底表面 反应机理 硅片 密度泛函理论 振动模态分析 最终产品 解离吸附 三氯化磷 DFT PCl3/H2 silicon substrate react
• 基金项目: This project was supported by the Foundation of Education Committee of Liaoning Province （990321076）

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