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Interaction of TNT and Aluminum – A DFT Treatment
Author(s) -
Türker Lemi
Publication year - 2015
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201400436
Subject(s) - density functional theory , multiplicity (mathematics) , molecule , explosive material , materials science , aluminium , homo/lumo , population , computational chemistry , chemical physics , nanotechnology , chemistry , physics , composite material , quantum mechanics , organic chemistry , mathematics , geometry , demography , sociology
Within the constraints of density functional theory [UB3LYP/6‐31G(d, p) and UB3LYP/6‐31++G(d, p)], TNT/Al and TNT/2Al composites are investigated, considering various multiplicity states. Depending on the localization of aluminum atoms in space and multiplicity of the composite systems, the structure of TNT undergoes various degrees of perturbations. It was shown that the presence of aluminum atoms affects the bond lengths, electron population as well as the HOMO–LUMO energy gap of TNT. All these are thought to affect ballistic properties of the explosive molecule.