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An ab initio study of the N8C12 heterofullerene

✍ Scribed by Stefano Evangelisti

Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 165 KB
Volume: 65
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1997)65:1<83::aid-qua9>3.0.co;2-x

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✦ Synopsis

The result of an ab initio investigation on the hypothetical system N C 8 12 is presented. This is a fullerene-like structure with T symmetry. Calculations have been h Ž . Ž . performed at self-consistent field SCF , second-order Møller-Plesset MP2 , and density Ž . Ž . functional theory DFT level, using three different basis sets: minimal STO-3G , Valence Ž . Ž . Ž . Double Zeta VDZ , and at SCF level only VDZ plus polarization VDZP . Second-order analytical derivatives have been computed with the STO-3G basis set and the frequencies obtained are all real. The results indicate that, at this level of description, this hypothetical structure is a local minimum on the potential energy surface.

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