1. Structure and Spectrum of (IrnN)0, ± (n=1~6) Clusters by Density Functional Theory Methods
- Author
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Yan Na Cui, Xiu Rong Zhang, and Yang Li
- Subjects
Materials science ,Mechanical Engineering ,Spectrum (functional analysis) ,Structure (category theory) ,Property analysis ,Condensed Matter Physics ,symbols.namesake ,Mechanics of Materials ,Cluster (physics) ,symbols ,General Materials Science ,Density functional theory ,Absorption (chemistry) ,Atomic physics ,Ground state ,Raman spectroscopy - 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.
- Published
- 2011
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