| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394923 | Computational and Theoretical Chemistry | 2011 | 6 Pages |
Abstract
⺠The MP2/6-31G* and MP2/TZVP calculations show that D3h:72 C44 is the most stable structure. ⺠D2:75 and D2:89 C442â are predicted to be the two most stable isomers, and they are highly aromatic. ⺠The calculated AEAs of the D2:75 and D2:89 isomers are in good agreement with experimental data. ⺠Exohedral derivatives C44X14 formed from the initial D3h:72 C44 are molecules with high stability. ⺠D2:75 is suggested as the most probable isomer for the experimentally observed Ca@C44.
Keywords
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Dong-Lai Wang, Hong-Liang Xu, Zhong-Min Su, Dong-Yan Hou,