Russian Journal of Physical Chemistry A

, Volume 90, Issue 7, pp 1405–1412 | Cite as

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)

  • M. AfsharEmail author
  • S. S. Hoseini
  • M. Sargolzaei
Structure of Matter and Quantum Chemistry


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.


density functional theory cluster magnetic moment stability HOMO–LUMO energy gap 


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© Pleiades Publishing, Ltd. 2016

Authors and Affiliations

  1. 1.Materials Simulation Laboratory, Department of PhysicsIran University of Science and TechnologyNarmak, TehranIran
  2. 2.Department of ChemistryShahrood University of TechnologyShahroodIran

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