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Ab initio study on the structural features of icosahedral carboranes containing heteroatoms

✍ Scribed by Mingyu Zhang; Yongfang Zhao


Book ID
114141492
Publisher
Elsevier Science
Year
2001
Tongue
English
Weight
101 KB
Volume
545
Category
Article
ISSN
0166-1280

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Large scale Hartree-Fock calculations were performed to estimate the thermodynamic stability of the recently proposed spheroidal C,, molecule ("Buckminsterfullerene") relative to a sixty-atom single sheet of graphite. The molecular geometry as well as the ionization potential and electron affinity o