A theoretical study of structural, vibrational, and electronic properties of neutral, positive, and negative indium arsenide clusters, In < inf> n AS < inf> n (n = 1,2,3)

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First principles study of the small InAsn clusters is performed to investigate the changes in structural, vibrational and electronic properties, when an electron is either added or removed from the corresponding neutral clusters. The calculated results reveal that the addition of an electron to the neutral clusters induce significant structural changes relative to the case when an electron is removed. The changes in vibrational properties can be explained in terms of the variation of the interatomic distances upon removing or adding the electron. The calculated values of electron affinity and ionization potential are comparable to those calculated in GaAs and InP clusters. © 2002 Elsevier Science B.V. All rights reserved.

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Chemical Physics Letters