摘要
采用密度泛函理论计算方法,在B3LYP/6-311G*水平下,计算并得到了SiHCl3与H2反应各反应通道上各驻点的构型、振动频率和能量.结果表明,在气相中SiHCl3分解的通道d和SiHCl3与H2反应的通道c为竞争反应,但其均未还原出Si原子,只有衬底Si参与SiHCl3-H2的反应,Si原子才淀积在Si衬底上.
According to the experimental condition, we projected three possible paths a, b, c of the reaction between SiHCl3 and H2 and path d of SiHCl3 decomposition in gas phase. The substrate silicon-participating reactions that include SiHCl3-H2-Si, SiHCl3-H2-Si2, SiHCl3-H2-Si9H12 were also discussed and the substrate silicon is simulated by using clusters of Si, Si2, Si9H12 respectively. The geometries, vibrational frequencies and energies of every stable point of the system were calculated by using Gaussian 98 program at B3LYP/ 6-311 G^+ level. It is shown that the decomposition paths d and c of the reaction between SiHCl3 and H2 can be considered as the competing reaction in gas phase, but silicon atoms were not formed. So we consider that single crystalline silicon can deposit on the substrate silicon only under the condition of reaction between SiHCl3-H2 and the substrate silicon.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2006年第9期1695-1698,共4页
Chemical Journal of Chinese Universities
基金
吉林大学理论化学计算国家重点实验室资助
辽宁省教育委员会基金(批准号:990321076)资助
关键词
密度泛函理论
过渡态
反应机理
速率常数
Density Functional Theory
Transition state
Reaction mechanism
Rate constant