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Title of Journal: Res Chem Intermed

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Abbravation: Research on Chemical Intermediates

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Springer Netherlands

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DOI

10.1002/jbmr.5650110607

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ISSN

1568-5675

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Ionization energies electron affinities and bind

Authors: Younes Valadbeigi Vahideh Ilbeigi Hossein Farrokhpour
Publish Date: 2015/10/27
Volume: 42, Issue: 5, Pages: 4921-4936
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Abstract

Structural and energetic properties of nanoclusters of Au n Li n and LiAu n−1 n = 1–6 were studied employing MP2 M062X and B3LYP computational methods The planar 2D isomers were the most stable structures of the Au n clusters Binding energy per atom E b for the Au n clusters increased with increase in the cluster size and were in the range of 09–17 eV The Li n clusters were more unstable and their E b values were about 04–06 eV Lithiumdoping of Au n clusters resulted in an increase of E b values and more stable clusters Also Lidoping led to stability of the 3D clusters so that the bipyramidal Au4Li isomer became more stable than the planar clusters It was observed that the electron affinities of the Au n Li n and LiAu n−1 clusters increased with cluster sizes Ionization energies and electron affinities of the Lidoped gold clusters were smaller than those for pure Au n clustersThe corresponding author has the approval of all authors for submission of the manuscript The work submitted in the manuscript is original and has not been published elsewhere The results in the manuscript have been obtained according to ethical standards The manuscript does not contain material copied from elsewhere

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