First principle study of magnetic and electronic properties of single X (X = Al, Si) atom added to small carbon clusters (C n X, n=2-10)

被引:0
|
作者
Afshar, M. [1 ]
Hoseini, S. S. [1 ]
Sargolzaei, M. [2 ]
机构
[1] Iran Univ Sci & Technol, Dept Phys, Mat Simulat Lab, Tehran 16345, Iran
[2] Shahrood Univ Technol, Dept Chem, Shahrood, Iran
关键词
density functional theory; cluster; magnetic moment; stability; HOMO-LUMO energy gap; STABILITIES; ANIONS; ALUMINUM;
D O I
10.1134/S0036024416070360
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
In this paper, the magnetic and electronic properties of single aluminum and silicon atom added to small carbon clusters (C (n) X; X = Al, Si; n = 2-10) are studied in the framework of generalized-gradient approximation using density functional theory. The calculations were performed for linear, two dimensional and three dimensional clusters based on full-potential local-orbital (FPLO) method. The total energies, HOMO-LUMO energy gap and total magnetic moments of the most stable structures are presented in this work. The calculations show that C (n) Si clusters have more stability compared to C (n) Al clusters. In addition, our magnetic calculations were shown that the C (n) Al isomers are magnetic objects whereas C (n) Si clusters are nonmagnetic objects.
引用
收藏
页码:1405 / 1412
页数:8
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