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Technical Report CMS-TR-20050504


Title Ab Initio Density-Functional Study of the Equilibrium Geometries and the Electronic Properties of Li10-nSnn (n = 0–10) Clusters
Author/s Mal-Soon Lee
Department of Physics, Savitribai Phule Pune University, Pune 411 007 India


D. G. Kanhere
Centre for Modeling and Simulation, Savitribai Phule Pune University, Pune 411 007 India


Kavita Joshi
Department of Physics, Savitribai Phule Pune University, Pune 411 007 India
Abstract We have employed ab initio molecular dynamics to investigate the equilibrium geometries, energetics, and the nature of bonding in mixed Li-Sn clusters. Our studies reveal that a small percentage of Sn in Li-rich clusters introduces significant changes in the equilibrium geometries. It is also seen that the geometries of Sn-rich clusters are influenced by the Sn10 motif. Analysis of the nature of bonding shows that there are two competing interactions in the clusters: the polar bond between Li-Sn in the mixed clusters and Sn-Sn interaction leading to covalent bond in Sn-rich clusters.
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Citing This Document Mal-Soon Lee, D. G. Kanhere, and Kavita Joshi , Ab Initio Density-Functional Study of the Equilibrium Geometries and the Electronic Properties of Li10-nSnn (n = 0–10) Clusters . Technical Report CMS-TR-20050504 of the Centre for Modeling and Simulation, Savitribai Phule Pune University, Pune 411007, India (2005); available at http://cms.unipune.ernet.in/reports/.
Notes, Published Reference, Etc. Published as Physical Review A 72, 015201 (2005)
Contact kanhere AT unipune.ac.in
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