NANOSYSTEMS: PHYSICS, CHEMISTRY, MATHEMATICS, 2016, 7 (4), P. 592–594
In4Mg3 in InxMg3 (x = 1 – 6) series: a magic unit for future smart materials
Debesh R. Roy – Department of Applied Physics, S.V. National Institute of Technology, Surat 395007, India; drr@ashd.svnit.ac.in
Majid Shaikh – Department of Applied Physics, S.V. National Institute of Technology, Surat 395007, India
Vipin Kumar – Department of Applied Physics, S.V. National Institute of Technology, Surat 395007, India; Department of Applied Physics, S.V. National Institute of Technology, Surat 395007, India
Systematic investigation on the stability and electronic properties of a series of bimetallic (semiconductor-alkaline earth) clusters, viz., InxMg3 (x = 1 – 6) is performed, in the search for exceptionally and/or unusually stable motifs. A very popular hybrid exchange-correlation functional, B3LYP as proposed by A. D. Becke is employed for this purpose under the density functional formalism. The magic stability among the concerned clusters is explained using the jellium model. It is evident from the present study that the magic stability of In4Mg3 cluster arises due to the jellium shell closure and found as a potential building block for future novel semiconductor materials.
Keywords: Magic clusters, jellium model, density functional theory, smart materials.
PACS 36.40.-c, 81.05.Dz, 61.46.Bc, 31.15.E
DOI 10.17586/2220-8054-2016-7-4-592-594
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