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• W2029157073 endingPage "7086" @default.
• W2029157073 startingPage "7082" @default.
• W2029157073 abstract "The vibrational energy relaxation rates of excited C−H,D,T stretching modes on hydrogen, deuterium, and tritium-terminated H,D,T/C(111)1×1 diamond surfaces, respectively, are calculated using the Bloch−Redfield theory combined with classical molecular dynamics simulation. A valence force field is used to model the interactions between carbon atoms in the bulk. The calculated lifetimes of 30 and 0.2 ps for the first excited states of the C−H and C−D stretching modes agree well with the experimental results of 19 and 0.2 ps, respectively. The lifetime of the first excited state for the C−T stretching mode on the tritium-terminated T/C(111)1×1 diamond surface is predicted to be 0.3 ps. Analysis of the power spectra of the fluctuating force along the C−H,D,T bonds suggests that the vibrational energy relaxation of 1:3 resonance for the first excited state of the C−H stretching mode and 1:2 resonance for C−D and C−T stretching modes results in a difference of lifetimes by an order of 2 between the C−H stretching mode and C−D and C−T stretching modes on the hydrogen, deuterium, and tritium-terminated H,D,T/C(111)1×1 diamond surfaces. Calculations of the relaxation rates for the v = 2 states of C−H, C−D, and C−T stretches give lifetimes of 0.1, 0.2, and 0.4 ps, respectively, all on the time scale of tenths of a picosecond." @default.
• W2029157073 created "2016-06-24" @default.
• W2029157073 creator A5008429401 @default.
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• W2029157073 date "1997-09-01" @default.
• W2029157073 modified "2023-09-26" @default.
• W2029157073 title "Calculations of Vibrational Energy Relaxation Rates of C−H,D,T Stretching Modes on Hydrogen-, Deuterium-, and Tritium-Terminated H,D,T/C(111)1×1 Diamond Surfaces" @default.
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• W2029157073 doi "https://doi.org/10.1021/jp9707910" @default.
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