Abstract
A Gaussian-3 investigation is carried out to examine the isomers of N7 clusters. Twelve species are found, five of which are reported for the first time, including the most stable isomer, I. Isomer I, with Cs symmetry, consists of a five-membered ring and an N2 side-chain. Natural bond orbital analysis is also carried out to study the bonding of the isomers. It is found that the stability of some of the more stable isomers is enhanced by conjugation or hyperconjugation. © 2001 Elsevier Science B.V.
| Original language | English |
|---|---|
| Pages (from-to) | 367-374 |
| Journal | Chemical Physics Letters |
| Volume | 338 |
| Issue number | 4-6 |
| DOIs | |
| Publication status | Published - 27 Apr 2001 |
Bibliographical note
Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].Funding
This project is supported by the National Science Foundation of China (project no. 298730029). NBW is grateful to the City University of Hong Kong for the award of Strategic Grant (account no. 7000939). The work carried out at the Chinese University of Hong Kong was supported by a grant from the Research Grants Council of the Hong Kong Special Administrative Region (project no. CUHK 4275/00P). We also wish to thank the Computer Services Centre at the Chinese University of Hong Kong for its generous allocation of computer time on the SGI Origin 2000 High-Performance Server.
RGC Funding Information
- RGC-funded
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