Quantum Chemistry Study on the Potential Barrier for HydrogenAbstraction from Hydrogenated Diamond (111) Surface

Chem. J. Chinese Universities ›› 1995, Vol. 16 ›› Issue (4): 613.

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Quantum Chemistry Study on the Potential Barrier for HydrogenAbstraction from Hydrogenated Diamond (111) Surface

RONG Chui-Qing, LI Yan-Xin

Institute of Atomic and Molecular Physics, Jilin University, Changchun, 130023

Received:1994-04-12 Revised:1994-06-27 Online:1995-04-24 Published:1995-04-24

Abstract

Abstract: The hydrogen abstraction from the diamond surface involves three electrons,erefore,the potential barrier for Habstraction from the(111) surface of diamond has been culated by MNDO(UHF) method. On the basis of systematical comparison with the experimental active energies of gas-phase organic molecules, the calculated results for a group of clusters with increasing sizes converge to 41. 8±4. 2 kJ/mol. The reslts are also compared with the related results obtained by MNDO(RHF) and AM1(UHFand RHF).

Key words: Diamond film, Potential barrier for hydrogen abstraction, MNDO(UHF)

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RONG Chui-Qing, LI Yan-Xin. Quantum Chemistry Study on the Potential Barrier for HydrogenAbstraction from Hydrogenated Diamond (111) Surface[J]. Chem. J. Chinese Universities, 1995, 16(4): 613.

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Quantum Chemistry Study on the Potential Barrier for HydrogenAbstraction from Hydrogenated Diamond (111) Surface

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