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In general, a precise determination of the formation energy requires both the inclusion of vibrational contributions and consideration of the chemical potential of hydrogen (μH) in order to make contact with the experimental synthesis conditions. Our results correspond to zero temperature and μH =0. A more sophisticated treatment may be found in Ref..
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In general, a precise determination of the formation energy requires both the inclusion of vibrational contributions and consideration of the chemical potential of hydrogen (μH) in order to make contact with the experimental synthesis conditions. Our results correspond to zero temperature and μH =0. A more sophisticated treatment may be found in Ref..
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Time-dependent density-functional theory goes beyond a description of excited states in terms of single-particle transitions. Absorption and emission energies will therefore in general differ from the HOMO-LUMO ga
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Time-dependent density-functional theory goes beyond a description of excited states in terms of single-particle transitions. Absorption and emission energies will therefore in general differ from the HOMO-LUMO gap.
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See EPAPS Document No. E-APPLAB-93-078850 for simulation data on partially reconstructed particles. For more information on EPAPS, see.
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See EPAPS Document No. E-APPLAB-93-078850 for simulation data on partially reconstructed particles. For more information on EPAPS, see http://www.aip.org/pubservs/epaps.html.
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