Adsorption of NH3 and NO2 molecules on C 48B6N6 heterofullerene: A DFT study on electronic properties

Physica B: Condensed Matter

Volumn 406, Issue 19, 2011, Pages 3704-3709

  Zahedi, Ehsan ^a   Seif, Ahmad ^b  

^a ISLAMIC AZAD UNIVERSITY   (Iran)

^b ISLAMIC AZAD UNIVERSITY   (Iran)

Author keywords

DFT; Heterofullerene; NBO; OPDOS; PDOS; TDOS

Indexed keywords

DFT; HETEROFULLERENE; NBO; OPDOS; PDOS; TDOS;

ADSORPTION; AMMONIA; BINDING ENERGY; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; POPULATION STATISTICS; QUANTUM CHEMISTRY; SENSORS;

NITROGEN OXIDES;

EID: 79961015322     PISSN: 09214526     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physb.2011.06.076     Document Type: Article

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