Magic stability of Ga4Mg3 cluster in GaxMg3(x=1-6) series: A density functional study

作者：Roy Debesh R^*; Singh Pratap K

来源：Chemical Physics, 2013, 411: 6-10.

DOI：10.1016/j.chemphys.2012.12.002

• Magic clusters
• Jellium model
• Density functional theory

A detail investigation on the stability and electronic properties of a series of bimetallic (semiconductor-alkaline earth) clusters, viz., GaxMg3 (x = 1-6) is performed, in search for exceptional and/or unusual 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 of the concerned clusters is explained using the Jellium model. It is evident from the present study that the magic stability of Ga4Mg3 cluster arises due to the Jellium shell closure.

• 出版日期2013-1-16