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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
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.51A(07) [July 2012]

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