Structural, electronic, bonding, and elastic properties of NH 3BH3: A density functional study

Journal of Computational Chemistry

Volumn 32, Issue 8, 2011, Pages 1734-1742

  Lingam, Ch Bheema ^a   Babu, K Ramesh ^a   Tewari, Surya P ^a   Vaitheeswaran, G ^a  

^a UNIVERSITY OF HYDERABAD   (India)

Author keywords

bonding; density functionals; elastic modulli; electronic structure

Indexed keywords

A-DENSITY; ANISOTROPY FACTOR; BAND GAPS; BAND STRUCTURE CALCULATION; BULK MODULUS; CHARGE DENSITY DISTRIBUTIONS; CHEMICAL BONDINGS; DENSITY FUNCTIONALS; ELASTIC MODULLI; ELASTIC PROPERTIES; EXPERIMENTAL VALUES; EXTERNAL PRESSURES; FIRST-PRINCIPLES; H-BONDS; LOW TEMPERATURE PHASE; LOW TEMPERATURES; MECHANICALLY STABLE; ORTHORHOMBIC PHASE; POISSON'S RATIO; PRESSURE INCREASE; PSEUDOPOTENTIAL METHOD; SHEAR MODULUS; STRUCTURAL PARAMETER; THEORETICAL VALUES; TOTAL ENERGY CALCULATION; YOUNG'S MODULUS; Z-DIRECTIONS;

CALCULATIONS; CHEMICAL ANALYSIS; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; ELASTICITY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; ENERGY GAP; MECHANICAL PROPERTIES; POISSON RATIO; POPULATION STATISTICS;

ELASTIC MODULI;

EID: 79953732497     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21757     Document Type: Article

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