Document Detail


Comparison of geometric, electronic, and vibrational properties for isomers of small fullerenes C20-C36.
MedLine Citation:
PMID:  17429953     Owner:  NLM     Status:  PubMed-not-MEDLINE    
Abstract/OtherAbstract:
We employ the self-consistent-charge density-functional tight-binding (SCC-DFTB) method for computing geometric, electronic, and vibrational properties for various topological isomers of small fullerenes. We consider all 35 five- and six-member rings containing isomers of small fullerenes, C20, C24, C26, C28, C30, C32, C34, and C36, as first part of a larger effort to catalog 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 C20-C180. Common features among the fullerenes are identified and properties characteristic for each specific fullerene isomer are discussed.
Authors:
Edyta Małolepsza; Henryk A Witek; Stephan Irle
Related Documents :
1528983 - Evaluation of porphyrin characteristics required for photodynamic therapy.
11849103 - Meso substituent effects on the geometric and electronic structures of high-spin and lo...
11015913 - Double-spin-flip resonance of rhodium nuclei at positive and negative spin temperatures
Publication Detail:
Type:  Journal Article     Date:  2007-04-13
Journal Detail:
Title:  The journal of physical chemistry. A     Volume:  111     ISSN:  1089-5639     ISO Abbreviation:  J Phys Chem A     Publication Date:  2007 Jul 
Date Detail:
Created Date:  2007-07-19     Completed Date:  2007-11-27     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9890903     Medline TA:  J Phys Chem A     Country:  United States    
Other Details:
Languages:  eng     Pagination:  6649-57     Citation Subset:  -    
Affiliation:
Institute of Molecular Science and Department of Applied Chemistry, National Chiao Tung University, Hsinchu, Taiwan.
Export Citation:
APA/MLA Format     Download EndNote     Download BibTex
MeSH Terms
Descriptor/Qualifier:

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine


Previous Document:  Resonance-assisted hydrogen bonds: a critical examination. Structure and stability of the enols of b...
Next Document:  Understanding of assembly phenomena by aromatic-aromatic interactions: benzene dimer and the substit...