Comparison of geometric, electronic, and vibrational properties for all pentagon/hexagon-bearing isomers of fullerenes C38, C40, and C42

International Journal of Quantum Chemistry

Volumn 109, Issue 9, 2009, Pages 1999-2011

  Malolepsza, Edyta ^a   Lee, Yuan Pern ^a   Witek, Henryk A ^a   Irle, Stephan ^b   Lin, Chun Fu ^c   Hsieh, Horng Ming ^c  

^a NATIONAL CHIAO TUNG UNIVERSITY   (Taiwan)

^b NAGOYA UNIVERSITY   (Japan)

^c INSTITUTE OF NUCLEAR ENERGY RESEARCH   (Taiwan)

Author keywords

C38; C40; C42; Fullerene; Isomer; SCC DFTB

Indexed keywords

ANGLE DISTRIBUTION; C38; C40; C42; COMMON FEATURES; DENSITY-FUNCTIONAL TIGHT-BINDING; DISTANCE DISTRIBUTIONS; ELECTRONIC DENSITY; FULLERENE CAGES; FULLERENES C; INFRARED AND RAMAN SPECTRA; SCC-DFTB; SELF CONSISTENT CHARGES; VIBRATIONAL DENSITY; VIBRATIONAL PROPERTIES;

ELECTRONIC DENSITY OF STATES; FULLERENES; INFRARED SPECTROSCOPY;

ISOMERS;

EID: 67649804870     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22027     Document Type: Article

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