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Journals and Conferences
Boron clusters have been of great interest over the last few decades due to their unique chemical and physical properties. In the present work, we performed a theoretical study of geometrical and electronic structures of boron clusters Bn with n = 26-29 in both neutral and anionic states using DFT and MO computational methods. The photoelectron spectra of… (More)
The heteropolycyclic compounds containing borole units were theoretically designed. The presence of electron deficient boron atoms results in full electron delocalization and remarkably affects their aromaticity. While molecules 1 and 2a exhibit antiaromaticity for inner rings and non-aromaticity for outer rings, 2b and 2c are completely aromatic.
The presence of excess electrons modifies the structural landscape and tends to extend the planarity of boron clusters. While the neutral B(20) is tubular, both the anion and dianion B(20)(-/2-) become planar. Geometrical features of the stable anions suggest the existence of a new type of cluster that is planar and doubly cyclic with one atom located at… (More)
Investigations on germanium clusters in the neutral, anionic, and dianion states Gen(x) (n = 2-12 and x = 0, -1, -2) are performed using quantum chemical calculations with the B3LYP functional and the coupled-cluster singles and doubles [CCSD(T)] methods, in conjunction with the 6-311+G(d) basis set. An improved stochastic method is implemented for… (More)
The B44 cluster has a cage-like structure containing two hexagonal, two heptagonal and two nonagonal holes. The presence of nonagonal holes is a new and remarkable finding since they have never been reported before in clusters. The present work does not only identify the new chiral members, but also provide more insight into the growth motif of large-sized… (More)
The B(6)Li(8) cluster is a symmetrical 3D complex whose high stability can be understood through the Wade rule and aromaticity. A new mechanism of B-Li chemical bonding is proposed. Importantly, B(6)Li(8) is predicted to be a promising candidate for hydrogen storage material with gravimetric density reaching up to a theoretical limit of 24%.
A theoretical investigation on small silicon-doped lithium clusters Li(n)Si with n = 1-8, in both neutral and cationic states is performed using the high accuracy CCSD(T)/complete basis set (CBS) method. Location of the global minima is carried out using a stochastic search method and the growth pattern of the clusters emerges as follows: (i) the species… (More)
A systematic examination of the aluminum doped silicon clusters, Si(n)Al(m) with n = 1-11 and m = 1-2, in both neutral and anionic states, is carried out using quantum chemical calculations. Lowest-energy equilibrium structures of the clusters considered are identified on the basis of G4 energies. High accuracy total atomization energies and thermochemical… (More)
In a recent paper (Nanoscale, 2014, 6, 11692), based on the results computed using DFT and MP2 methods, the all-boron fullerene I was reported to be the global minimum of the cluster B38 and was much more stable than the quasi-planar II. In this comment, we have shown that at higher level of theory CCSD(T), both structure I and quasi-planar II are almost… (More)
The molecular and electronic structures of a series of small boron monoxide and dioxide clusters B(n)O(m) (n = 5-10, m = 1, 2) plus their anions were predicted. The enthalpies of formation (DeltaH(f)'s), electron affinities (EAs), vertical detachment energies, and energies of different fragmentation processes are predicted using the G3B3 method. The G3B3… (More)