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Abstract of the Article

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Density Functional Study of Size-Dependent Properties of Te Clusters

Authors:

[ H.A Shafiei gol ] - Department of Physics, University of Pune, Pune 411 007, India
[ Anjali Kshirsagar ] -

Abstract:

We present results of density functional calculations of structural and electronic properties of the lowest three energy structures of Teyclusters (y =2-20The results obtained using local density approximation and generalized gradient approximation are compared on the basis of binding energies, second order differencesin total energies, fragmentation energies and some chemical properties such as electron affinity, vertical detachment energy etc. A transition from two-dimensional to threedimensional structures is observed at y = 5. Te clusters are flexible with dangling bonds,and the flexibility increases with the size of the cluster. Analysis of partial charge density and eigenvalue spectrum for Tey clusters reveals that there is no s-phybridization and the highest occupied states are mostly π non-bonding orbitals. Clusters with even number of atoms show a charge distribution approximatelyuniformly localized around each atom similar to the σs anti-bonding orbital in the Te2 dimer. A comparison of the structural and electronic properties of the Tey clusters y=2−8) with isoelectronic sulfur and selenium clusters, shows an increasing trend in bond lengths and a decreasing trend in bond angles and binding energies from

Keywords:

Cluster, lowest energy structures structural transition,GGA, LDA