Electronic energy distributions in energetic materials: NTO and the biguanidinium dinitramides
Article Abstract:
The kinetic, potential and electronic energy distributions are calculated from the experimental electron density using the DFT functional for the energetic beta-form of 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO), biguanidinium dinitramide, (BIGH)(DN), and biguanidinium bis-dinitramide, (BIGH2)(DN)2. This spatial distribution of the electronic energy density is proved to be a useful descriptor of the chemical bonding and intermolecular interactions, in addition to the electron density and Laplacian distributions.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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Theoretical study of boron nitride nanotubes with defects in nitrogen-rich synthesis
Article Abstract:
The density functional theory (DFT) calculations are used to show that boron nitride nanotube (BNNT) synthesis might produce tubes deprived of one (B1 hole) or two (B2 hole) boron atoms under the condition where nitrogen atoms exist in excess. The defective tubes are expected to be easily subject to reduction by accommodating excess electrons in the presence of Li atoms and the defect sites will show a higher affinity toward hydrogenation than the defect-free sites.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Theoretical study of N-doped Ti[O.sub.2] rutile crystals
Article Abstract:
Density functional theory (DFT) calculations are used to study the N-doping effects on the electronic and optical properties of Ti[O.sub.2] rutile crystal. The results have shown that substitutional N to Ti structure has a bandgap narrowing in the rutile crystal because N impurity introduces some energy states in the bottom of the conduction band.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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