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• W2034665680 abstract "The structural, electronic and elastic properties for metal-organic frameworks (MOFs) as energetic materials are investigated using non-local density functional theory with dispersion correction. The lattice constants of MOF-EMs are reproduced well by optPBE-vdW functional. The electronic structure analysis reveals that NHN is a metal, while the others are semiconductors or insulators with band gap from 0.1 eV to 4.7 eV. NHP, CHP, CHHP and CuAN are predicted to be magnetic. We also discuss the impact sensitivities of MOF-EMs in terms of their electronic structures. The calculated bulk modulus ranges from 15.1 GPa (CuAN) to 35.0 GPa (NHN)." @default.
• W2034665680 created "2016-06-24" @default.
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• W2034665680 date "2015-05-01" @default.
• W2034665680 modified "2023-10-15" @default.
• W2034665680 title "Structural, electronic and elastic properties of several metal organic frameworks as a new kind of energetic materials" @default.
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• W2034665680 doi "https://doi.org/10.1016/j.cplett.2015.03.058" @default.
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