Structural and electronic properties of Snn-1Pb and
Pbn-1Sn clusters: a theoretical investigation through first
principles calculations |
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Authors: | S Barman C Rajesh G P Das and C Majumder |
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Institution: | (1) Department of Material Science & Engineering, National Chiao Tung University, Hsin-chu, 30050, Taiwan, ROC |
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Abstract: | Here we report a systematic theoretical study of the structure and
electronic properties of Snn-1Pb and Pbn-1Sn (n = 2-13) clusters
and compare these results with pure Snn and Pbn to understand the
influence of the dopant elements. The calculations were carried out using
the density functional theory with generalized gradient approximation for
the exchange-correlation potential. Extensive search based on large number
of initial configurations has been carried out to locate the stable isomers
of Snn-1Pb and Pbn-1Sn (n = 2-13) clusters. The relative
stability of Snn-1Pb and Pbn-1Sn (n = 2-13) clusters is analyzed
based on the calculated binding energies and second difference in energy.
The stability analysis of these clusters suggests that, while the
substitution of Sn by Pb lowers the stability of Snn clusters, presence
of Sn enhances the stability of the Pbn clusters. The results suggest
that while for Snn-1Pb, n=4, 7, 10, 12 clusters are more stable than
their respective neighbors, Pbn-1Sn clusters with n = 4, 7 and 9 are
found to be more stable. Based on the fragmentation pattern it is seen that
for Snn-1Pb and Pbn-1Sn clusters favor monomer evaporation of the
Pb atom up to n =11 and n =12, respectively. Unlike this trend, the
Sn11Pb undergoes fission type fragment into Sn5Pb and Sn6
clusters. A comparison between our theoretical results and surface induced
dissociation experiment shows good agreement, which gives confidence on the
prediction of the ground state geometries. |
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