Equilibrium geometry, electronic structures, and vibrational modes of CoB8- were investigated in the PBEPBE/6-311+G(d,p) level of theory. The nucleus independent chemical shift (NICS) analysis and magnetizability values were used for studying of aromaticity in CoB8-. The effects of different solvents on the structure and frontier orbital energies were calculated using the polarizable continuum ...

equilibrium geometry, electronic structures, and vibrational modes of cob8- were investigated in the pbepbe/6-311+g(d,p) level of theory. the nucleus independent chemical shift (nics) analysis and magnetizability values were used for studying of aromaticity in cob8-. the effects of different solvents on the structure and frontier orbital energies were calculated using the polarizable continuum ...

CO2 capture and storage is a potential means to alleviate global warming and ocean acidification. Herein, CO2 capture with various functionalized graphanes and the effects of functional groups are investigated by density functional theory (DFT). Our results show that CO2 adsorbs weakly on a bare graphane sheet, and absorbs slightly better when functionalized with P-substituted graphane, and inc...

K. Capelle,1,2 G. Vignale,3 and C. A. Ullrich3 1Centro de Ciências Naturais e Humanas, Universidade Federal do ABC (UFABC), Santo André 09210-170, SP, Brazil 2Instituto de Física de São Carlos, Universidade de São Paulo, São Carlos 13560-970, SP, Brazil 3Department of Physics and Astronomy, University of Missouri–Columbia, Columbia, Missouri 65211, USA Received 9 November 2009; revised manuscri...

A detailed understanding of the mechanism of electrochemical reduction of CO2 to form hydrocarbons can help design improved catalysts for this important reaction. Density functional theory calculations were used here to model the various elementary steps in this reaction on transition metal surfaces, in particular Cu(111) and Pt(111). The minimum energy paths for sequential protonation by eithe...

We discuss an efficient scheme for obtaining spin-polarized quasi-particle excitation energies within the general framework of the density functional theory (DFT). Our approach is to correct the DFT eigenvalues via the electrostatic energy of a majority or minority spin electron resulting from its interaction with the associated exchange and correlation holes by using appropriate spin-resolved ...

The adsorption of small Aun (n = 2–4) clusters on the h-BN/Rh(111) nanomesh is studied by means of density functional theory calculations. We demonstrate that for these small gold clusters a linear geometry is most stable, where all Au atoms bind to underlying B atoms in the pores of the 13×12 h-BN/Rh(111) nanomesh. However, other geometries have similar adsorption energies of more than 2 eV/at...