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)
- 35 Downloads
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.
Keywordsdensity functional theory cluster magnetic moment stability HOMO–LUMO energy gap
Unable to display preview. Download preview PDF.
- 28.K. Koepernik and H. Eschrig, FPLO-9 code. http://www.FPLOdeGoogle Scholar
- 29.I. Opahle, PhD thesis (Tech. Univ., Dresden, 2001)Google Scholar
- 29a.H. Eschrig, M. Richter, and I. Opahle, in Relativistic Electronic Structure Theory, Ch. II: Applications, Ed. by P. Schwerdtfeger (Elsevier, Amsterdam, 2004), p. 723.Google Scholar