Carbon nitride formation in gas-phase reactions of CH4, NH3 and H2 : An ab initio study

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Original languageEnglish
Pages (from-to)561-566
Journal / PublicationChemical Physics Letters
Issue number5-6
Publication statusPublished - 14 Apr 2000


Ab initio QCISD(T)/6-311++(2d,2p) calculations have been carried out for an extensive study of gas-phase reactions among CH4, NH3 and their radicals. Our study shows that stable HCN molecules are readily formed by successive H abstraction reactions. Some of the reactions are strongly exothermic and have negligible energy barriers. In agreement with some recent experiments, our results indicate that H abstraction reactions, which make the chemical vapor deposition of diamond thin films successful, do not favor the formation of carbon nitride thin films.