Abstract
The electronic properties, such as binding energy, magnetic property, charge transfer, ionization potential, and electron affinity, of Nin–1Al (n = 2-20) neutral and ionic clusters are studied using the density functional theory calculations with the PBE exchange-correlation energy functional. The calculated total magnetic moments and ionization potential can decrease and increase with the addition of the Al atom, respectively. The calculated electron affinity has occurred with no significant change, except the Ni16Al cluster.
Article PDF
Similar content being viewed by others
Avoid common mistakes on your manuscript.
References
A. Chikhaoui, K. Haddab, S. Bouarab, and A. Vega. J. Phys. Chem. A, 2011, 115, 13997–14005.
Z. M. Ma and B. X. Li. Comput. Theor. Chem., 2015, 1068, 88–96.
H. Q. Sun, Y. J. Bai, H. Y. Cheng, B. L. Wang, and G. H. Wang. J. Mol. Struct., 2015, 1031, 22–29.
J. Q. Wen, Z. Y. Jiang, J. Q. Li, L. K. Cao, and S. Y. Chu. Int. J. Quant. Chem., 2010, 110, 1368–1375.
J. Q. Wen, Z. Y. Jiang, Y. Q. Hou, and J. Q. Li. J. Mol. Struct. (THEOCHEM), 2010, 949, 91–95.
X. Zhang, B. X. Li, Z. W. Ma, and J. J. Gu. Sci. World J., 2013, 468327, 1–9.
M. D. Deshpande, R. Pandey, M. A. Blanco, and A. Khalkar. J. Nanopart. Res., 2010, 12, 1129–1136.
V. Shah and D. G. Kanhere. Phys. Rev. B, 2009, 80, 125419(1)–(8).
F. Y. Hao, Y. F. Zhao, X. Y. Li, and F. L. Liu. J. Mol. Struc. (THEOCHEM), 2007, 807, 153–158.
C. L. Luo. Modell. Simul. Mater. Sci. Eng., 2000, 8, 95–101.
Y. Xiang, D. Y. Sun, and X. G. Gong. J. Phys. Chem. A, 2000, 104, 2746–2751.
C. L. Luo. New J. Phys., 2002, 4, 10.1–10.8.
W. Song, W. C. Lu, Q. J. Zang, C. Z. Wang, and K. M. Ho. Int. J. Quant. Chem., 2012, 112, 1717–1724.
W. Song, W. C. Lu, C. Z. Wang, and K. M. Ho. Comput. Theor. Chem., 2011, 978, 41–46.
G. Kresse and J. Hafner. Phys. Rev. B, 1993, 47, 558–561.
G. Kresse and J. Furthmuller. Phys. Rev. B, 1996, 54, 11169–11186.
J. T. Lau, A. Föhlisch, M. Martins, R. Nietubyc, M. Reif, and W. Wurth. New J. Phys., 2002, 4, 98.1–98.12.
Author information
Authors and Affiliations
Corresponding author
Additional information
Original Russian Text © 2018 W. Song, B. Wang, H.-Q. Li, J.-L. Wang, C.-Z. He.
The text was submitted by the authors in English. Zhurnal Strukturnoi Khimii, Vol. 59, No. 3, pp. 544–552, March-April, 2018.
Rights and permissions
About this article
Cite this article
Song, W., Wang, B., Li, HQ. et al. First-Principles Study of the Structures and Electronic Properties of Nin–1Al (n = 2-20) Clusters. J Struct Chem 59, 520–528 (2018). https://doi.org/10.1134/S0022476618030046
Received:
Published:
Issue Date:
DOI: https://doi.org/10.1134/S0022476618030046