The Effect of Substitution of a Zn Atom in Cdn-1TenClusters (n=1-10)

Document Type : Research Paper


Department of Physics, University of Sistan and Baluchestan, Zahedan, Iran



In this research, structural and electronic properties of ZnCdn-1Ten clusters (n=1-10) have been studied by formalism of density functional theory and using the projector augmented wave within local density approximation. The structural properties (such as bond length/angle and coordination number), electronic and optical properties (such as binding energy, Kohn-Sham spectrum and partial charge density, absorption spectrum) of ZnCdTe clusters were investigated and compared to these of CdTe clusters. A transition from Two-dimensional (2D) to Three-dimensional (3D) structures is observed from n=5→n=6. Results obtained for the most stable geometrics of the ZnCdTe clusters show that a Zn atom increases binding energy and consequently stability of CdTe clusters. It also decreases (increases) bond lengths (angles) for it’s nearest neighbor atoms. An analysis of partial charge density and eigenvalue spectrum for ZnCdn-1Ten clusters reveals that there are Te-s and Cd-d hybridizations for low energy levels.


[1]           P. Jena, B.K. Rao, S.N. Khanna, Physics and Chemistry of Small Clusters in NATO ASIB Proc. B158, Kluwer, Dordrecht, (1987).
[2] E.R. Bernstein (Ed.), Atomic and Molecular Clusters in Studies in Physical and Theoretical Chemistry, vol. 68, Elsevier, Amsterdam, (1990).
[3] M.F. Jarrold, Science 252 (1991) 1085.
[4] B. Hartke, Angew. Chem, Int. Ed. Engl. 41 (2002) 1468.
[5] R. B. James, T.E. Schlesinger, J. Lund, M. Schieber,” Cd1-xZnxTe Spectrometers for Gamma and X-RayApplications. In Semiconductors for Room Temperature Nuclear Detection Applications, eds.T.E. Schlesinger, R.B. James, Academic Press, New York, (1995).
[6] D.S. McGregor, H. Hermon, Nucl. Instrum Methods A395 (1997) 101.
[7] M.E. Rodri´guez, A. Gutie´rrez, O. Zelaya-ngel, C. Va´zquez, J. Giraldo, J. Crystal Growth 233 (2001) 275.
[8] J.J. Prías-Barragán, L. Tirado-Mejía, H. Ariza-Calderón, L. Baños, J.J. Perez-Bueno and M.E.Rodríguez, J. Crystal Growth 286 (2006) 279-283.
[9] C. B. Davis, D. D. Allred and A. Reyes-Mena, Phys. Rev.B 47 (1993) 13363.
[10] G GRusu, Journal of Optoelectronics and Advanced Materials Vol.8, No.3, June 2006, pp 931-935
[11] H.Y. Shin, C.Y. Sun, Mater. Sci. Eng. B 41 (1996) 345.
[12] J. Franc, P. Höschl, E. Belas, R. Grill, P. Hl´ıdek, P. Moravec, J. Bok, Nucl. Instrum.Meth.A 434 (1999) 146.
[13] K. Yasuda, M. Niraula and H. Kusama, Applied Surface Science 244 (2005) 347-350.
[14] SomeshKr. Bhattacharya andAnjaliKshirsagar, Phys. Rev. B 75 (2007) 035402.
[15] S. Kr. Bhattacharya, AKshirsagar. Eur. Phys. J. D 61 (2011) 609–619.
[16] R. M. Martin, PP 119-229 (Cambridge University Press Cambridge (2004).
[17] P. Hohenberg and W. Kohn, Phys. Rev 136 (1964) B864.
[18] W. Kohn and L. J. Sham, phys, Rev, 140 (1964) A1133.
[19] G. Kresse and J. Furthmuller, TechnischeUniversitat Wien, Phys. Rev. B 54, (1996) 11169;
[20] P.E. Blochl, Phys. Rev. B 50, Dec (1994) 17953-17979.
[21] J. P. Perdew and A. Zunger, Phys. Rev.B 23 (1981) 5075.
[22] Our results on CdnTen clusters (n=1-10) using LDA and PAW are used (unpublished).
[23] N. E. Christensen, S. Satpathy and Z. Pawlowska, Phys. Rev.B 36 (1987) 1032.
[24] B. Walker, A. Saitta, R. Gebauer, and S. Baroni, Phys. Rev. Lett. 128 (2006) 113001.
[25] D. Rocca, R. Gebauer, Y. Saad, and S. Baroni, J. Chem. Phys. 128 (15) (2008) 154105.
[26] S. Baroni, R. Gebauer, O. B. Malcıog ̆ lu, Y. Saad, P. Umari, J. Xian, J. Phys.: Condens. Matt. 22 (2010) 074204.
[27] E. Runge and E. K. U. Gross, Phys. Rev. Lett. 52, 997(1984).
[28] E. K. U. Gross, C. A. Ullrich, and U. J. Gossmann, in Density Functional Theory, NATO Advanced Studies In-stitute, Series B: Physics, edited by E. K. U. Gross andR. M. Dreizler Plenum, New York, p.149 (1994).
[28] M. E. Casida, in Recent Advances in Density Functional Methods, Part I, edited by D. P. Chong Singapore, World Scientific, p.155 (1995).
[29] M. A. L. Marques and E. K. U. Gross, Annu. Rev. Phys.Chem. 55,427, (2004).
[30] O. B. Malcioglu, R. Gebauer, D. Rocca, S. Baroni, Com-put. Phys. Comm.182, 1744 (2011).
[31] O. B. Malcıog ̆lu, R. Gebauer, D. Rocca, and S. Baroni, Comp. Phys. Commun. 182 (8) (2011) 1744-1754.
[32] P. Giannozzi, S. Baroni, et al. J. Phys.: Condens. Matt. 21 (39) (2009) 395502.