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Structures, electronic properties, spectroscopies, and hexagonal monolayer phase of a family of unconventional fullerenes C64X4 (X = H, F, Cl, Br)

Yan, Qing-Bo and Zheng, Qing-Rong and Su, Gang (2007) Structures, electronic properties, spectroscopies, and hexagonal monolayer phase of a family of unconventional fullerenes C64X4 (X = H, F, Cl, Br). JOURNAL OF PHYSICAL CHEMISTRY C, 111 (2). pp. 549-554.

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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp0649807

Abstract

A systematic first-principles study within density functional theory on the geometrical structures and electronic properties of unconventional fullerene C-64 and its derivatives C64X4 (X = H, F, Cl, Br) has been performed. By searching through all 3465 isomers of C-64, the ground state of C-64 is found to be spherical shape with D-2 symmetry, which differs from the parent cage of the recently synthesized C64H4 that is pear-shaped with C-3v symmetry. We found that the addition of the halogen atoms like F, Cl, and Br to the pentagon-pentagon fusion vertex of C-64 cage could enhance the stability, forming the unconventional fullerenes C64X4. The Mulliken charge populations, LUMO-HOMO gap energies, and density of states are calculated, showing that different halogen atoms added to C-64 Will cause remarkably different charge populations of the C64X4 molecule; the chemical deriving could enlarge the energy gaps and affect the electronic structures distinctly. It is unveiled that C64F4 is even more stable than C64H4, as the C-X bond energy of the former is higher than that of the latter. The computed spectra of C64H4 molecules agree well with the experimental data; the IR, Raman, and NMR spectra of C64X4 (X = F, Cl, Br) are also calculated to stimulate further experimental investigations. Finally, it is uncovered by total energy calculations that C64X4 could form a stable hexagonal monolayer.

Item Type:Article
Subjects:Analytical Science > Microscopy and probe methods
Material Science > Functional and hybrid materials
Physical Science > Nano objects
ID Code:2810
Deposited By:Farnush Anwar
Deposited On:12 Jan 2009 12:01
Last Modified:23 Jan 2009 11:01

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