Elementary Processes of AlN Formation from the AlCl3 + NH3 Reaction:Transitional Structures Optimization and Thermodynamic Calculation
来源期刊：材料保护2004年增刊第2期
论文作者：WANG Jun ZHU Wu CHEN Chang-qi
关键词：aluminum nitride; chemical vapor deposition; transitional structure; ab initio calculations; quantum chemistry; thermodynamic calculation;
摘 要：Elementary processes of AlCl3 ammonolysis havebeen studied theoretically by quantum chemistry methods.The structures of these transitional products involved were optimized at B3LYP, HF and MP2 level, which implemented in the Guassian98 program package. For an accurate estimation of thermodynamic properties of ammonolysis, the entropies, Gibbs free energies and reaction rates of reactions have also been taken into account.
WANG Jun1，ZHU Wu1，CHEN Chang-qi1
(1.School of Mechanical and Automotive Engineering, Hefei University of Technology, HeFei 230009, P. R. China)
摘要:Elementary processes of AlCl3 ammonolysis havebeen studied theoretically by quantum chemistry methods.The structures of these transitional products involved were optimized at B3LYP, HF and MP2 level, which implemented in the Guassian98 program package. For an accurate estimation of thermodynamic properties of ammonolysis, the entropies, Gibbs free energies and reaction rates of reactions have also been taken into account.
关键词:aluminum nitride; chemical vapor deposition; transitional structure; ab initio calculations; quantum chemistry; thermodynamic calculation;
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