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Indian Journal of Chemistry -Section A (IJC-A) >
IJC-A Vol.51A [2012] >
IJC-A Vol.51A(07) [July 2012] >
| Title: | Quantum chemical investigations on determination of electronic, structural and electric properties of some even carbon cage fullerenes |
| Authors: | Jorge, F E
Morigaki, M K
Jorge, Sara S |
| Keywords: | Fullerenes
Electronic structures
Geometry
Stability
Electric properties
Density functional calculations |
| Issue Date: | Jul-2012 |
| Publisher: | NISCAIR-CSIR, India |
| Abstract: | The electronic structures and geometries of even carbon cage fullerenes in
gas phase are investigated at the B3LYP/DZP level of theory. The potential
relationship between geometric factors and stability is systematically
examined. The extra stability of C60 has been confirmed by the
shorter mean bond length,
smaller angle strain, and widest energy gap. From optimized geometries and
using non-hybrid and hybrid functionals along with the AXZP (X = D, T, and Q)
basis sets, static dipole polarizabilities of C20, C24, C26,
C28, C30, C32, C36, C38,
C44, C50, C60, and C70 are
evaluated. |
| Page(s): | 911-916 |
| CC License: |  CC Attribution-Noncommercial-No Derivative Works 2.5 India |
| ISSN: | 0975-0975(Online); 0376-4710(Print) |
| Source: | IJC-A Vol.51A(07) [July 2012]
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