| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 9591499 | Journal of Molecular Structure: THEOCHEM | 2005 | 10 Pages |
Abstract
A Gaussian-3 investigation has been performed to examine the stabilities of the nine N10 isomers. G3 energies at 0K, enthalpies and heats of formation at 298K have been calculated. The most stable structure is VIII, which consists of three five-membered rings with a bowl-shape structure. The thermodynamic stability trend of the nine N10 clusters is VIII > V > IX > VII > IV > VI > III > I > II, which is different from the previous theoretical results. Natural bond orbital (NBO) and atom in molecules (AIM) analysis have been carried out to study the bonding of these isomers.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Hongwei Zhou, Wenxu Zheng, Xin Wang, Yi Ren, Ning-Bew Wong, Yuanjie Shu, Anmin Tian,