Premium
Comparison of geometric, electronic, and vibrational properties for all pentagon/hexagon‐bearing isomers of fullerenes C 38 , C 40 , and C 42
Author(s) -
Małolepsza Edyta,
Lee YuanPern,
Witek Henryk A.,
Irle Stephan,
Lin ChunFu,
Hsieh HorngMing
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22027
Subject(s) - fullerene , raman spectroscopy , pentagon , valence (chemistry) , chemistry , molecular physics , molecular vibration , density functional theory , infrared , computational chemistry , infrared spectroscopy , crystallography , physics , geometry , quantum mechanics , organic chemistry , mathematics
The self‐consistent‐charge density‐functional tight‐binding (SCC‐DFTB) method is employed for computing geometric, electronic, and vibrational properties for various topological isomers of small fullerenes. We consider all pentagon/hexagon‐bearing isomers of C 38 , C 40 , and C 42 as the second part of a larger effort to catalogue the CC distance distributions, valence CCC angle distributions, electronic densities of states (DOSs), vibrational densities of states (VDOSs), and infrared (IR) and Raman spectra for fullerenes C 20 C 180 [analogous data for C 20 C 36 were published previously in Małolepsza et al., J Phys Chem A, 2007, 111, 6649]. Common features among the fullerenes are identified and properties characteristic for each specific fullerene cage size are discussed. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
Accelerating Research
Robert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom
Address
John Eccles HouseRobert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom