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Structures, stabilities, electronic, and optical properties of C64 fullerene isomers, anions (C<STACK>642-</STACK> and C644-), metallofullerene Sc2@C64, and Sc2C2@C64
- Source :
- Journal of Computational Chemistry; 2008, Vol. 29 Issue 16, p2623-2630, 8p, 5 Diagrams, 4 Charts, 3 Graphs
- Publication Year :
- 2008
-
Abstract
- The 3465 classical isomers of C<subscript>64</subscript> fullerene have been investigated by quantum chemical methods PM3, and the most stable isomers have been refined with HCTH/3-21G//SVWN/STO-3G, B3LYP/6-31G(d)//HCTH/3-21G, and B3LYP/6-311G(d)//B3LYP/6-31G(d) level. C<subscript>64</subscript>(D<subscript>2</subscript>:0003) with the lowest e<subscript>55</subscript> (e<subscript>55</subscript> = 2), the number of pentagon-pentagon fusions, is predicted to be the most stable isomer and it is followed by the C<subscript>64</subscript>(C<subscript>s</subscript>:0077) and C<subscript>64</subscript>(C<subscript>2</subscript>:0103) isomers within relative energy of 20.0 kcal/mol. C<subscript>64</subscript>(D<subscript>2</subscript>:0003) prevails in a wide temperature range according to energy analysis with entropy contribution at B3LYP/6-31G(d) level. The simulated IR spectra and electronic spectra help to identify different fullerene isomers. All the hexagons in the isomers with e<subscript>55</subscript> = 2 display local aromaticity. The relative stabilities of C<subscript>64</subscript> isomers change with charging in ionic states. Doping also affects the relative stabilities of fullerene isomers as demonstrated by Sc<subscript>2</subscript>@C<subscript>64</subscript>(D<subscript>2</subscript>:0003) and Sc<subscript>2</subscript>@C<subscript>64</subscript>(C<subscript>s</subscript>:0077). The bonding of Sc atoms with C<subscript>64</subscript> elongates the C&bond;C bond of two adjacent pentagons and enhances the local aromaticity of the fullerene cages. Charging, doping, and derativization can be utilized to isolate C<subscript>64</subscript> isomers through differentiating the electronic and steric effects. © 2008 Wiley Periodicals, Inc. J Comput Chem 2008 [ABSTRACT FROM AUTHOR]
- Subjects :
- NUCLEAR isomers
FULLERENES
ENTROPY
ATOMS
TEMPERATURE
Subjects
Details
- Language :
- English
- ISSN :
- 01928651
- Volume :
- 29
- Issue :
- 16
- Database :
- Complementary Index
- Journal :
- Journal of Computational Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 34951105
- Full Text :
- https://doi.org/10.1002/jcc.21021