Anil K. Kandalam

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The electron transport properties of the cubic quantum dot, (PbS)32, are investigated. The stability of the quantum dot has been established by recent scanning tunneling microscope experiments [B. Kiran, A. K. Kandalam, R. Rallabandi, P. Koirala, X. Li, X. Tang, Y. Wang, H. Fairbrother, G. Gantefoer, and K. Bowen, J. Chem. Phys. 136(2), 024317 (2012)]. In(More)
We analyze in this article the evolution of the chemical bonding in group III nitrides (MN, M = Al, Ga, In), from the N-N bond dominated small clusters to the M-N bond dominated crystals, with the aim of explaining how the strong multiple bond of N(2) is destabilized with the increase in coordination. The picture that emerges is that of a partially ionic(More)
First-principles calculations based on the generalized gradient approximation to the density functional theory are performed to explore the global geometries, ground-state spin multiplicities, relative stabilities, and energetics of neutral and anionic V(n)(Bz)(m) (n=1-3, m=1-4, with n<m) complexes. The calculated results show that the V(n)(benzene)(m)(More)
Superhalogens belong to a class of molecules that not only mimic the chemistry of halogen atoms but also possess electron affinities that are much larger than that of chlorine, the element with the highest electron affinity in the periodic table. Using BO2 as an example and the synergy between density functional theory-based calculations and photoelectron(More)
The electronic and structural properties of neutral and anionic Agn(BO2)m (n = 1-3, m = 1-2) clusters are investigated by using mass-selected anion photoelectron spectroscopy and density functional theory calculations. Agreement between the measured and calculated vertical detachment energies (VDEs) allows us to validate the equilibrium geometries of(More)
Size selected metal oxide, sulfide and oxynitride clusters, soft-landed onto highly ordered pyrolytic graphite (HOPG) at room temperature, have been studied in this work. Based on their size and chemical compositions, the deposited clusters have exhibited various surface structures as illustrated by in situ Scanning Tunnelling Microscope (STM) and ex situ(More)
The chemical reactivity of neutral, cationic, and anionic species of the gas phase B(13) cluster with molecular oxygen, O(2), was investigated using density functional theory. All three species of B(13) interact with an oxygen molecule to generate a variety of stable isomers, with those representing a dissociative chemisorption process forming the most(More)
Theoretical calculations are performed to study Cr 2 O À n (n ¼ 4 À 6) clusters. The sequential oxidation of these clusters tends to quench the spin configuration of the ground state. For Cr 2 O À 6 , the bonding orbitals dominate the higher valence molecular orbitals leading to a very high value of electron detachment energy for the cluster. Calculations(More)
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