Hits:

Indexed by:Journal Papers

Date of Publication:2015-05-16

Journal:CHEMICAL PHYSICS LETTERS

Included Journals:SCIE、EI、Scopus

Volume:628

Page Number:76-80

ISSN No.:0009-2614

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). (C) 2015 Elsevier B.V. All rights reserved.