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Physics Express 2014, 4: 8
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Research Article
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Ab–initio study of structural, electronic and vibrational properties of SixGey (x + y ≤ 4) nanoclusters
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R. K. Yadava, Sohini Goswamia, P. S. Yadavb
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a Department of Physics, National Institute of Technology Agartala, Tripura, India-799055
b Department of Physics, University of Allahabad, Allahabad, India-211002
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Abstract |
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An ab-initio study of the stability, structural, electronic and vibrational properties has been made for the most stable geometries of SixGey (x+y = 2 to 4) nanoclusters. Among the various configurations corresponding to a fixed x + y = n value, the configuration possessing the maximum value of binding energy (BE) is named as the most stable structure. A B3LYP-DFT/6-311G(3df) method has been employed to optimize fully the geometries of the nanoclusters. The binding energies (BEs), highest-occupied and lowest-unoccupied molecular orbital (HOMO-LUMO) gaps and the bond lengths have been reported for the most stable clusters. We have considered the zero point energy (ZPE) corrections. The adiabatic and vertical ionization potentials (IPs) and electron affinities (EAs), vibrational frequencies and infrared intensities have also been investigated for the most stable structures. The configurations containing the Si atoms in majority are seen to be the most stable structures. The strong Si-Si bond has important role in stabilizing the clusters. For the clusters containing one germanium atom and all the other as Si atoms, the BE increases monotonically with the number of the Si atoms. The HOMO-LUMO gap increases with the cluster size (x + y = n). In general, the adiabatic IP (EA) is smaller (greater) than the vertical IP (EA). All the predicted physical quantities are in good agreement with the experimental data wherever available. The growth of these most stable structures should be possible in the experiments.
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Keywords |
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Nanoclusters; Binding Energies; HOMO-LUMO gaps; Electronic properties; Vibrational frequencies
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