Structure and Spectrum of (IrnN)0, ± (n=1~6) Clusters by Density Functional Theory Methods

Xiu Rong Zhang; Yan Na Cui; Yang Li

doi:10.4028/www.scientific.net/MSF.694.543

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HomeMaterials Science ForumMaterials Science Forum Vol. 694Structure and Spectrum of (IrnN)0, ± (n=1~6)...

Structure and Spectrum of (Ir_nN)^0,^± (n=1~6) Clusters by Density Functional Theory Methods

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.

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Materials Science Forum (Volume 694)

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543-548

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https://doi.org/10.4028/www.scientific.net/MSF.694.543

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July 2011

Authors:

Xiu Rong Zhang, Yan Na Cui, Yang Li

Keywords:

(Ir_nN)^0,± (n=1~6) Clusters, Density Function Theory (DFT), Property Analysis, Structure

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