Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5417355 | Journal of Molecular Structure: THEOCHEM | 2009 | 5 Pages |
Abstract
Non-isolated pentagon fullerenes with a series of special physical and chemical properties have potential applications in the fields of pharmaceutics, chemical catalysis and superconducting materials. On the basis of theoretical calculations, stabilities and aromaticities of pure and doped C32 fullerene isomers are calculated at B3LYP/6-31+G(d) level systematically for the first time. Formation enthalpies and BSSE-corrected encapsulation energies of endohedral fullerenes are also studied at the same level of theory, the changes of corrected single point energy sequence are possibly useful in controlling the proportions of different isomers in chemical synthesis.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Yi-Ming Chen, Jing Shi, Lei Rui, Qing-Xiang Guo,