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

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.