摘要 :
The structural, electronic, and vibrational properties of solid nitromethane under hydrostatic pressure up to 20GPa have been studied using first-principles methods. The lattice constants and geometry parameters of the nitromethan...
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The structural, electronic, and vibrational properties of solid nitromethane under hydrostatic pressure up to 20GPa have been studied using first-principles methods. The lattice constants and geometry parameters of the nitromethane molecule in solid phase and the pressure volume relation under high pressure are compared with experiments. Bulk modulus B_0 and its pressure derivative B_0 were obtained. The high-pressure behavior of band gap was also examined. The vibrational frequencies of the nitromethane crystal were obtained and the pressure-induced frequency shifts of these vibrational modes were discussed.
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摘要 :
The structural, electronic, and vibrational properties of solid nitromethane under hydrostatic pressure up to 20GPa have been studied using first-principles methods. The lattice constants and geometry parameters of the nitromethan...
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The structural, electronic, and vibrational properties of solid nitromethane under hydrostatic pressure up to 20GPa have been studied using first-principles methods. The lattice constants and geometry parameters of the nitromethane molecule in solid phase and the pressure volume relation under high pressure are compared with experiments. Bulk modulus Bo and its pressure derivative 50were obtained. The high-pressure behavior of band gap was also examined. The vibrational frequencies of the nitromethane crystal were obtained and the pressure-induced frequency shifts of these vibrational modes were discussed.
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