First principle study of magnetic and electronic properties of single X (X = Al, Si) atom added to small carbon clusters (CnX, n = 2–10)
- Authors: Afshar M.1, Hoseini S.S.1, Sargolzaei M.2
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Affiliations:
- Materials Simulation Laboratory, Department of Physics
- Department of Chemistry
- Issue: Vol 90, No 7 (2016)
- Pages: 1405-1412
- Section: Structure of Matter and Quantum Chemistry
- URL: https://journals.rcsi.science/0036-0244/article/view/168463
- DOI: https://doi.org/10.1134/S0036024416070360
- ID: 168463
Cite item
Abstract
In this paper, the magnetic and electronic properties of single aluminum and silicon atom added to small carbon clusters (CnX; 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 CnSi clusters have more stability compared to CnAl clusters. In addition, our magnetic calculations were shown that the CnAl isomers are magnetic objects whereas CnSi clusters are nonmagnetic objects.
About the authors
M. Afshar
Materials Simulation Laboratory, Department of Physics
Author for correspondence.
Email: afshar.arjmand@gmail.com
Iran, Islamic Republic of, Narmak, Tehran, 16345
S. S. Hoseini
Materials Simulation Laboratory, Department of Physics
Email: afshar.arjmand@gmail.com
Iran, Islamic Republic of, Narmak, Tehran, 16345
M. Sargolzaei
Department of Chemistry
Email: afshar.arjmand@gmail.com
Iran, Islamic Republic of, Shahrood