First-principles study of electronic, absorption, and thermodynamic properties of crystalline styphnic acid and its metal salts

Journal of Physical Chemistry B

Volumn 113, Issue 30, 2009, Pages 10315-10321

  Zhu, Weihua ^a   Xiao, Heming ^a  

^a NANJING UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION; ACIDS; BARIUM; CRYSTAL ATOMIC STRUCTURE; CRYSTALLINE MATERIALS; CRYSTALS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; LIGHT ABSORPTION; LOCAL DENSITY APPROXIMATION; METALS; SALTS; THERMODYNAMIC PROPERTIES;

ABSORPTION REGION; BAND GAPS; BOND FISSIONS; DECOMPOSITION REACTION; DENSITY OF STATE; FIRST-PRINCIPLES STUDY; HEAT CAPACITIES; IMPACT SENSITIVITIES; METAL SALT; METAL STATE; TEMPERATURE INCREASE; THERMODYNAMIC FUNCTIONS;

DENSITY FUNCTIONAL THEORY;

EID: 67651229228     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp903982w     Document Type: Article

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