The relativistic density functional investigations on geometries, electronic and magnetic properties of Irn (n=1–13) clusters

doi:10.1088/1674-1056/19/8/083601

中国物理B ›› 2010, Vol. 19 ›› Issue (8): 83601-083601.doi: 10.1088/1674-1056/19/8/083601

The relativistic density functional investigations on geometries, electronic and magnetic properties of Ir_n (n=1–13) clusters

郑继明¹, 郑琳琳¹, 任兆玉¹, 郭平², 赵佩²

(1)Institute of Photonics & Photon-Technology, Northwest University, Xi'an 710069, China; (2)Physics Department, Northwest University, Xi'an 710069, China

收稿日期:2009-09-27 修回日期:2009-12-30 出版日期:2010-08-15 发布日期:2010-08-15
基金资助:
Project supported by the National Natural Science Foundation of China for Young Scientists (Grant No. 10904123), the National Natural Science Foundation of China (Grant Nos. 10774118 and 10974152), and the Special Item Foundation of Educational Committee of Shaanxi Province, China (Grant No. 08JK471).

The relativistic density functional investigations on geometries, electronic and magnetic properties of Ir_n (n=1–13) clusters

Guo Ping(郭平)^a)†, Zheng Ji-Ming(郑继明)^b), Zhao Pei(赵佩)^a), Zheng Lin-Lin(郑琳琳)^b), and Ren Zhao-Yu(任兆玉)^b)‡

^a Physics Department, Northwest University, Xi'an 710069, China; ^b Institute of Photonics & Photon-Technology, Northwest University, Xi'an 710069, China

Received:2009-09-27 Revised:2009-12-30 Online:2010-08-15 Published:2010-08-15
Supported by:
Project supported by the National Natural Science Foundation of China for Young Scientists (Grant No. 10904123), the National Natural Science Foundation of China (Grant Nos. 10774118 and 10974152), and the Special Item Foundation of Educational Committee of Shaanxi Province, China (Grant No. 08JK471).

摘要/Abstract

摘要： The Ir_n (n=1--13) clusters are studied using the relativistic density functional method with generalized gradient approximation. A series of low-lying structures with different spin multiplicities have been considered. It is found that all the lowest-energy Ir_n (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 Ir_n (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 Ir_n geometries all show odd--even alternative behaviours.

Abstract: The Ir_n (n=1–13) clusters are studied using the relativistic density functional method with generalized gradient approximation. A series of low-lying structures with different spin multiplicities have been considered. It is found that all the lowest-energy Ir_n (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 Ir_n (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 Ir_n geometries all show odd–even alternative behaviours.

Key words: density functional method, the lowest-energy structures of Ir_n clusters, electronic and magnetic properties

中图分类号: (Electronic and magnetic properties of clusters)

36.40.Cg

32.10.Dk (Electric and magnetic moments, polarizabilities) 32.10.Hq (Ionization potentials, electron affinities) 36.40.Mr (Spectroscopy and geometrical structure of clusters)

郭平, 郑继明, 赵佩, 郑琳琳, 任兆玉. The relativistic density functional investigations on geometries, electronic and magnetic properties of Ir_n (n=1–13) clusters[J]. 中国物理B, 2010, 19(8): 83601-083601.

Guo Ping(郭平), Zheng Ji-Ming(郑继明), Zhao Pei(赵佩), Zheng Lin-Lin(郑琳琳), and Ren Zhao-Yu(任兆玉). The relativistic density functional investigations on geometries, electronic and magnetic properties of Ir_n (n=1–13) clusters[J]. Chin. Phys. B, 2010, 19(8): 83601-083601.

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The relativistic density functional investigations on geometries, electronic and magnetic properties of Ir_n (n=1–13) clusters

The relativistic density functional investigations on geometries, electronic and magnetic properties of Ir_n (n=1–13) clusters

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