The relativistic density functional investigations on geometries, electronic and magnetic properties of Irn (n=1-13) clusters |
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Authors: | Guo Ping Zheng Ji-Ming Zhao Pei Zheng Lin-Lin Ren Zhao-Yu |
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Affiliation: | Institute of Photonics & Photon-Technology, Northwest University, Xi'an 710069, China; Physics Department, Northwest University, Xi'an 710069, China |
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Abstract: | The Irn (n=1--13) clusters are studied using the relativistic density functional method with generalized gradient approximation. A series of low-lying structures with different spinmultiplicities have been considered. It is found that all the lowest-energy Irn (n=4--13) geometries prefer non-compact structures rather than compact structure growth pattern. And the cube structure is a very stable cell for the lowest-energy Irn(n > 8) clusters. The second-order difference of energy, the vertical ionization potentials, the electron affinities and the atomic average magnetic moments for the lowest-energy Irngeometries all show odd--even alternative behaviours. |
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Keywords: | density functional method the lowest-energy structures of Irn clusters electronic and magnetic properties |
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