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

详细

In this paper, the magnetic and electronic properties of single aluminum and silicon atom added to small carbon clusters (C_nX; 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_nSi clusters have more stability compared to C_nAl clusters. In addition, our magnetic calculations were shown that the C_nAl isomers are magnetic objects whereas C_nSi clusters are nonmagnetic objects.