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)
Through a synergetic combination of anion photoelectron spectroscopy and density functional theory based calculations, we have established that aluminum moieties within selected sodium-aluminum clusters are Zintl anions. Sodium-aluminum cluster anions, Na(m)Al(n)(-), were generated in a pulsed arc discharge source. After mass selection, their photoelectron(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 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)
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)
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 discovery of a new class of clusters consisting of Au(n)(BO(2)) that forms during the oxygenation of gold clusters when boron nitride is used as insulation in a pulsed-arc cluster ion source (PACIS). Photoelectron and mass spectroscopy of these clusters further revealed some remarkable properties: instead of the expected Au(n)O(m) peaks, the(More)
Boron aluminum hydride clusters are studied through a synergetic combination of anion photoelectron spectroscopy and density functional theory based calculations. Boron aluminum hydride cluster anions, BxAlyHz(-), were generated in a pulsed arc cluster ionization source and identified by time-of-flight mass spectrometry. After mass selection, their(More)