Ab initio study of energetic solids: Cupric azide, mercuric azide, and lead azide

Article Abstract:

A study uses density functional theory within the generalized gradient approximation to examine the electronic structure and optical properties of cupric azide, mercuric azide and lead azide, and correlates the impact sensitivity of the three azides with their electronic structure. An analysis of electronic structure, charge transfer, and bond order shows that cupric azide and mercuric azide are covalent-type solids, whereas lead azide is an ionic-type solid with weak covalent character.

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Comparative first-principles study of structural and optical properties of alkali metal azides

Article Abstract:

Comparative first-principles study of the structural and optical properties of the alkali metal azides is performed with density functional theory within the generalized gradient approximation. The absorption spectra of the alkali azides have shown a number of absorption peaks, which are associated with different excitation states, in the fundamental absorption region.

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First-principles study of the four polymorphs of crystalline octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine

Article Abstract:

The first-principles study is used to explain the structure and the properties of the four polymorphs of crystalline octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX). The band gap and the impact sensitivity of the polymorphs are found to be linearly connected.

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