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)
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)
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)
Electron affinity (EA), defined as the amount of energy necessary to remove an electron from an anion, plays a dominant role in reactivity. This is evidenced by halogen atoms, whose electron affinities are larger than those of any other element in the periodic table. However, there exists a class of molecules whose electron affinities are even larger.(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)
We show that the 18-electron rule can be used to design new organometallic systems that can store hydrogen with large gravimetric density. In particular, Ti containing organic molecules such as C(4)H(4), C(5)H(5), and C(8)H(8) can store up to 9 wt % hydrogen, which meets the Department of Energy target for the year 2015. More importantly, hydrogen in these(More)
Theoretical calculations based on density functional theory have found (PbS)(32) to be the smallest cubic cluster for which its inner (PbS)(4) core enjoys bulk-like coordination. Cubic (PbS)(32) is thus a "baby crystal," i.e., the smallest cluster, exhibiting sixfold coordination, that can be replicated to obtain the bulk crystal. The calculated dimensions(More)
We report the results of a theoretical study of the nitride trimers (i.e., M3N3 with M ) Al, Ga, and In) focusing on their structure, stability, and vibrational properties. The calculated results reveal a distinct structural difference between the most stable isomers of Al and those of Ga and In, which can be explained in terms of the evolution of the(More)
Using global-minima search methods based on the density functional theory calculations of (AlH(3))(n) (n = 1-8) clusters, we show that the growth pattern of alanes for n ≥ 4 is dominated by structures containing hexa-coordinated Al atoms. This is in contrast to the earlier studies where either linear or ring structures of AlH(3) were predicted to be the(More)
Density functional theory (DFT) based theoretical calculations are performed to identify the ground-state geometries, the spin multiplicities, and the relevant energetics of neutral and positively charged Fe-corannulene complexes. Our calculations show that the on-top site of the six-membered ring (eta(6)) of corannulene molecule is the most preferred(More)