In4Mg3 in InxMg3 (x = 1 − 6) series: a magic unit for future smart materials
https://doi.org/10.17586/2220-8054-2016-7-4-592-594
Abstract
Systematic investigation on the stability and electronic properties of a series of bimetallic (semiconductor-alkaline earth) clusters, viz., InxMg3 (x = 1 − 6) is performed, in the search for exceptionally and/or unusually stable motifs. A very popular hybrid exchange-correlation functional, B3LYP as proposed by A. D. Becke is employed for this purpose under the density functional formalism. The magic stability among the concerned clusters is explained using the jellium model. It is evident from the present study that the magic stability of In4Mg3 cluster arises due to the jellium shell closure and found as a potential building block for future novel semiconductor materials.
Supporting agencies: DRR is thankful to the SERB, New Delhi, Govt. of India, for financial support.
About the Authors
D. R. Roy
S. V. National Institute of Technology
India
India
Department of Applied Physics
Surat 395007
M. Shaikh
S. V. National Institute of Technology
India
India
Department of Applied Physics
Surat 395007
V. Kumar
S. V. National Institute of Technology
India
India
Department of Applied Physics
Surat 395007
References
1. Kroto H.W., Heath J.R., et al. C60: buckminsterfullerene. Nature, 1985, 318 (6042), P. 162–163.
2. Handbook of nanotechnology (3rd Ed.), Ed. Bhushan B., Springer, NY, 2010.
3. Jena P., Castleman Jr A.W. Nanoclusters: A Bridge Across Disciplines. A bridge across disciplines, 2010, (Vol. 1), Elsevier.
4. Song Y., Fu F., et al. The Magic Au60 Nanocluster: A New Cluster?Assembled Material with Five Au13 Building Blocks. Angew. Chem. Int. Ed., 2015, 127 (29), P. 8550–8554.
5. Chattaraj P.K., Roy D.R. Aromaticity in polyacene analogues of inorganic ring compounds. J. Phys. Chem. A, 2007, 111 (21), P. 4684-4696.
6. Roy D.R. A DFT study on group III and V combined hexagonal clusters as potential building motifs for inorganic nanomaterials. J. Mol.Struct., 2012, 1007, P. 203–207.
7. Lim S.Y., Shena W., Gao Z. Carbon quantum dots and their applications. Chem. Soc. Rev., 2015, 44 (1), P. 362–381.
8. Hughes R.I.G. Theoretical practice: the Bohm-Pines quartet. Perspectives on science, 2006, 14 (4), P. 457–524.
9. Hohenberg P., Kohn W. Inhomogeneous electron gas. Phys. Rev. B, 1964, 136 (3), P. 864.
10. Kohn W., Sham L.J. Self-consistent equations including exchange and correlation effects. Phys. Rev. A, 1965, 140 (4), P. 1133.
11. Knight W.D., et al. Electronic shell structure and abundances of sodium clusters. Phys. Rev. Lett., 1984, 52 (24), P. 2141.
12. Frisch M.J., et. al. Gaussian 09, R-D.01. Gaussian, Inc., Pittsburgh PA, 2013.
13. Becke A.D. Density-functional thermochemistry. III. The role of exact exchange. The J. Chem. Phys., 1993, 98 (7), P. 5648–5652.
14. Hay P.J., Wadt W.R. Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg. J. Chem. Phys., 1985, 82 (1), P. 270–283.
15. Chemcraft. Zhurko, G.A., Zhurko, D.A. http://www.chemcraftprog.com.
16. Claridge S.A., Castleman A.W. Jr., et. al. Cluster-assembled materials. ACS Nano, 2009, 3, P. 244–255.
17. Castleman Jr.A.W., Khanna S.N. Clusters, Superatoms, and Building Blocks of New Materials. J. Phys. Chem. C, 2009, 113, P. 2664–2675.
18. Roy D.R., Singh P.K. Magic Stability of Ga4Mg3 Cluster in GaxMg3 (x = 1 − 6) Series: A Density Functional Study. Chem. Phys.,2013, 411, P. 6–10.
Review
For citations:
Roy D.R., Shaikh M., Kumar V. In4Mg3 in InxMg3 (x = 1 − 6) series: a magic unit for future smart materials. Nanosystems: Physics, Chemistry, Mathematics. 2016;7(4):592-594. https://doi.org/10.17586/2220-8054-2016-7-4-592-594
Views:
28
Email this article 