Vibrationally induced metallisation of the energetic azide α-NaN3

文献情報

出版日 2018-11-05

DOI 10.1039/C8CP06161K

インパクトファクター 3.676

著者

Svemir Rudić, Carole A. Morrison

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要旨

As initiation of an energetic material requires rupture of a covalent bond, and therefore population of antibonding electronic states, consideration of the electronic band gap has dominated initiation mechanisms for solid state materials. Most prominent are models based on metallisation, where static mechanical perturbation leads to closing of the electronic band gap. This work explores an alternative mechanism for the dynamic metallisation of a model energetic material, where vibrational excitation resulting from mechanical impact is found to induce transient metallisation of α-NaN3. The normal coordinates associated with bending the azido anion close the electronic band gap, facilitating the formation of highly reactive species important for initiation of energetic materials. The DFT simulated vibrational spectrum of α-NaN3 exhibits excellent reproduction of the experimental low-temperature inelastic neutron scattering spectrum (INS).

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Vibrationally induced metallisation of the energetic azide α-NaN3

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Physical Chemistry Chemical Physics

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