Paper Title:
Structure and Spectrum of (IrnN)0, ± (n=1~6) Clusters by Density Functional Theory Methods
| Periodical | Materials Science Forum (Volume 694) |
|---|---|
| Main Theme | Frontier of Nanoscience and Technology |
| Edited by | Ran Chen |
| Pages | 543-548 |
| DOI | 10.4028/www.scientific.net/MSF.694.543 |
| Citation | Xiu Rong Zhang et al., 2011, Materials Science Forum, 694, 543 |
| Online since | July, 2011 |
| Authors | Xiu Rong Zhang, Yan Na Cui, Yang Li |
| Keywords | (IrnN)0,± (n=1~6) Clusters, Density Function Theory (DFT), Property Analysis, Structure |
| Price | US$ 28,- |
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Abstract
The first systematic study of the (IrnN)0,± (n=1~6) clusters was herein presented by using the B3LYP method of density functional theory (DFT) with the LANL2DZ for Ir atoms and the 6-311+G (3df) for N atoms. The result showed that the ground state configurations of the (IrnN)0, ± (n=4~6) clusters were all three-dimensional. There were much more absorption peaks in the Raman spectrums of Ir3N, (Ir4N)0,+ and (Ir6N)0,± clusters than other clusters. There was no absorption peak only just in the IR and Raman spectrums of the (Ir4N)- cluster in the small frequencies. The outcome is very useful to validate the predicted trend of structural transitions experimentally.
