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

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.

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

Received: 27 September 2009
Revised: 30 December 2009
Accepted manuscript online:

PACS:	36.40.Cg	(Electronic and magnetic properties of clusters)
	31.15.E-
	32.10.Dk	(Electric and magnetic moments, polarizabilities)
	32.10.Hq	(Ionization potentials, electron affinities)
	36.40.Mr	(Spectroscopy and geometrical structure of clusters)

Fund: 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).

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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 2010 Chin. Phys. B 19 083601

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

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