Journal of Molecular Modeling

, Volume 18, Issue 1, pp 405–418

Architecture, electronic structure and stability of TM@Ge(n) (TM = Ti, Zr and Hf; n = 1-20) clusters: a density functional modeling

Authors

  • Manish Kumar
    • Physics DepartmentBirla Institute of Technology and Science
  • Nilanjana Bhattacharyya
    • Physics DepartmentBirla Institute of Technology and Science
    • Physics DepartmentBirla Institute of Technology and Science
Original Paper

DOI: 10.1007/s00894-011-1122-4

Cite this article as:
Kumar, M., Bhattacharyya, N. & Bandyopadhyay, D. J Mol Model (2012) 18: 405. doi:10.1007/s00894-011-1122-4

Abstract

The present study reports the geometry, electronic structure and properties of neutral and anionic transition metal (TM = Ti, Zr and Hf)) doped germanium clusters containing 1 to 20 germanium atoms within the framework of linear combination of atomic orbitals density functional theory under spin polarized generalized gradient approximation. Different parameters, like, binding energy (BE), embedding energy (EE), energy gap between the highest occupied and lowest unoccupied molecular orbitals (HOMO-LUMO), ionization energy (IP), electron affinity (EA), chemical potential etc. of the energetically stable clusters (ground state cluster) in each size are calculated. From the variation of these parameters with the size of the clusters the most stable cluster within the range of calculation is identified. It is found that the clusters having 20 valence electrons turn out to be relatively more stable in both the neutral and the anionic series. The sharp drop in IP as the valence electron count increases from 20 to 21 in neutral cluster is in agreement with predictions of shell models. To study the vibrational nature of the clusters, IR and Raman spectrum of some selected TM@Gen (n = 15,16,17) clusters are also calculated and compared. In the end, relevance of calculated results to the design of Ge-based super-atoms is discussed.

https://static-content.springer.com/image/art%3A10.1007%2Fs00894-011-1122-4/MediaObjects/894_2011_1122_Figa_HTML.gifhttps://static-content.springer.com/image/art%3A10.1007%2Fs00894-011-1122-4/MediaObjects/894_2011_1122_Figb_HTML.gifhttps://static-content.springer.com/image/art%3A10.1007%2Fs00894-011-1122-4/MediaObjects/894_2011_1122_Figc_HTML.gifhttps://static-content.springer.com/image/art%3A10.1007%2Fs00894-011-1122-4/MediaObjects/894_2011_1122_Figd_HTML.gif
Figure

TM@Ge(n) (TM = Ti, Zr and Hf; n = 1-20) clusters

Keywords

Binding energyClusters and nanoclustersDensity functional theoryElectron affinityEmbedding energyIonization potentialIR and Raman

Copyright information

© Springer-Verlag 2011