Abstract
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.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
P. Freivogel, J. Fulara, M. Jakobi, et al., J. Chem. Phys. 103, 54 (1995).
C. Barrientos, P. Redondo and A. Largo, Chem. Phys. Lett. 343, 563 (2001).
P. Redondo, C. Barrientos and A. Largo, Chem. Phys. Lett. 335, 64 (2001).
C.-R. Wang, R.-B. Huang, Z.-Y. Liu, et al., Chem. Phys. Lett. 242, 355 (1995).
G. Pascoli and H. Lavendy, Chem. Phys. Lett. 312, 333 (1999).
Y. Ohshima, Y. Endo, and T. Ogata, J. Chem. Phys. 102, 1493 (1995).
N. Moazzen Ahmadi and F. Zerbetto, J. Chem. Phys. 103, 6343 (1995).
G. Pascoli and H. Lavendy, J. Phys. Chem. A 103, 3518 (1999).
G. Pascoli and H. Lavendy, Int. J. Mass Spectrom. 181, 11 (1998).
A. Largo, A. Cimas, P. Redondo, et al., Int. J. Quantum Chem. 84, 127 (2001).
R.-B. Huang, C.-R. Wang, Z.-Y. Liu, et al., Z. Phys. D 33, 49 (1995).
J. Xu, A. Wang, X. Wang, et al., Nano Res. 4, 50 (2011).
P. Thaddeus, S. Cummins, and R. A. Linke, Astrophys. J. Lett. 283, 45 (1984).
J. Cernicharo, C. A. Gottlieb, M. Guélin, et al., Astrophys. J. Lett. 341, 25 (1989).
M. Ohishi, N. Kaifu, K. Kawaguchi, et al., Astrophys. J. Lett. 345, 83 (1989).
P. Mélinon, P. Kéghélian, and A. Perez, et al., Phys. Rev. B 58, 16481 (1998).
M. Leleyter, Z. Phys. D: At. Mol. Clust. 12, 381 (1989).
Z.-Y. Liu, C.-R. Wang, R.-B. Huang, et al., Int. J. Mass Spectrom. Ion Process. 141, 201 (1995).
Z.-Y. Liu, R.-B. Huang, Z.-C. Tang, et al., Chem. Phys. 229, 335 (1998).
C. Barrientos, P. Redondo, and A. Largo, Chem. Phys. Lett. 320, 481 (2000).
P. Redondo, A. Largo, F. García, et al., Int. J. Quantum Chem. 84, 660 (2001).
A. Largo, P. Redondo, and C. Barrientos, J. Phys. Chem. A 106, 4217 (2002).
G. Li and Z. Tang, J. Phys. Chem. A 107, 5317 (2003).
A. Zdetsis, B. Engels, M. Hanrath, et al., Chem. Phys. Lett. 302, 288 (1999).
E. G. Noya and M. Menon, J. Chem. Phys. 119, 3594 (2003).
X. F. Duan, L. W. Burggraf, and L. Huang, Molecules 18, 8591 (2013).
P. Hohenberg, and W. Kohn, Phys. Rev. B 136, 864 (1964).
K. Koepernik and H. Eschrig, FPLO-9 code. http://www.FPLOde
I. Opahle, PhD thesis (Tech. Univ., Dresden, 2001)
H. Eschrig, M. Richter, and I. Opahle, in Relativistic Electronic Structure Theory, Ch. II: Applications, Ed. by P. Schwerdtfeger (Elsevier, Amsterdam, 2004), p. 723.
J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
M. Afshar, M. Babaei, and A. H. Kordbacheh, J. Theor. Appl. Phys. 7, 59 (2013).
Author information
Authors and Affiliations
Corresponding author
Additional information
The article is published in the original.
Rights and permissions
About this article
Cite this article
Afshar, M., Hoseini, S.S. & Sargolzaei, M. 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). Russ. J. Phys. Chem. 90, 1405–1412 (2016). https://doi.org/10.1134/S0036024416070360
Received:
Published:
Issue Date:
DOI: https://doi.org/10.1134/S0036024416070360