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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)
The CO adsorption on vanadium-doped gold clusters Au(n)V with n = 1-14 is studied by density functional theory computations, using the BB95 and B3LYP functionals along with the cc-pVDZ-PP basis for metals and cc-pVTZ for non-metals. When both Au and V sites are exposed, CO adsorption on V is thermodynamically favorable because with partially filling d(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 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%.
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 stability, electronic structure, and thermochemical properties of the pure Li(n) and boron-doped Li(n)B (n = 1-8) clusters in both neutral and cationic states are studied using electronic structure methods. The global equilibrium structures are established, and their heats of formation are evaluated using the G3B3 and CCSD(T)/CBS methods based on the(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)
Chained up: The π conjugation along B-C-N chains and a shift into a deep valence area of σ molecular orbitals (HOMO-6) are the reasons for the high stability of the dimer [B(NHC)]2 (NHC = N-heterocyclic carbene). The cyclic compounds [B(NHC)]n (see selected MOs for n = 6) exhibit structural and aromatic features similar to the corresponding hydrocarbons(More)
We performed a systematic investigation on silicon-doped boron clusters BnSi (n = 8-14) in both neutral and anionic states using quantum chemical methods. Thermochemical properties of the lowest-lying isomers of BnSi(0/-) clusters such as total atomization energies, heats of formation at 0 and 298 K, average binding energies, dissociation energies, etc.(More)
The characteristics of molecular structure and charge transport of some new n-type organic semiconductors containing thiazole 1a-6a and oxazole 1b-6b frameworks and trifluoromethylphenyl as terminal groups were predicted using density functional theory (DFT) methods. The energy levels of HOMO and LUMO of these compounds are decreased when thiophene and(More)