Structure and Spectrum of (IrnN)0,±(n=1~6) Clusters by Density Functional Theory Methods
The first systematic study of the (IrnN)0,± (n=l~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.
(IrnN)0,±(n=1~6) clusters Structures Properties Density functional theory (DFT)
Xiurong Zhang Yanna Cui Yang Li
School of Mathematics and Physics,Jiangsu University of Science and Technology,Zhenjiang,Jiangsu,212 School of Materials Science and Engineering,Tongji University,Shanghai,201804,China
国际会议
大理
英文
543-548
2011-08-18（万方平台首次上网日期，不代表论文的发表时间）