Density functional investigation of structures and energetics of pure and Sn-doped small lithium clusters

@article{Ansarino2012DensityFI,
  title={Density functional investigation of structures and energetics of pure and Sn-doped small lithium clusters},
  author={Masoud Ansarino and Shahab Zorriasatein},
  journal={Journal of Theoretical and Applied Physics},
  year={2012},
  volume={6},
  pages={1-6}
}
Ground state geometry, energetics, and bonding of pure Lin ( n = 2 – 9 ) and impureLinSn ( n = 1 – 8 ) small clusters are investigated using the density functional theory. Introducing a single Sn impurity significantly changes the geometry of the host clusters for n > 5. Although the Sn atom is not trapped inside the cluster, it has the greatest coordination number among other atoms in the cluster. The analyses showed that the nearest neighbor bond lengths in Sn are approximately 10% shorter… CONTINUE READING

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