Theoretical study of the initial-gas-phase receptions of TaN CVD

摘要

Using ab ignite molecular orbital theory, the initial gas-phase reactions of TaN CVD were studied theoretically. The Gibbs energy changes of the decomposition of TaBr_5→TaBr_n＋*(5-n)/3Br_2(n=0-4) were calculated. The reaction pathway of the substitution, through the ammonia adduct and he transition state, was also examined for the reaction TaBr_5＋NH_3→TaBr_4(NH_2)＋HBr. Moreover, both the enthalpy and he Gibbs energy changes of the reactions TaBr_(n-m)(NH_2)_m＋NH_3 → TaBr_(n-m-1)(NH_2)_(m+1)＋HBr (1≤n≤5, 0 ≤m≤n-1) were evaluated.