proton transfer (pt) and methyl group transfer (mgt) occurring in small biomimetic systems, formamide-formamidic acid (fa-fi), and n-formyl-n-methylformamide-(e)-methyl n-formylformimidate (nmfa-nmfi) are investigated in the gas phase and in single-walled carbon nanotubes by using the density functional theory and the oniom approach. it is shown that pt reaction is disfavoured in single-walled ...

We study the electric dipole polarizability αD in 208Pb based on the predictions of a large and representative set of relativistic and nonrelativistic nuclear mean-field models. We adopt the droplet model as a guide to better understand the correlations between αD and other isovector observables. Insights from the droplet model suggest that the product of αD and the nuclear symmetry energy at s...

We study the formation energies and repulsive interactions of monatomic steps on the TiN(001) surface, using density functional total-energy calculations. The calculated formation energy of [100] oriented steps agree well with recently reported experimental values; these steps are shown to have a rumpled structure, with the Ti atoms undergoing larger displacements than the N atoms. For steps th...

The polarizabilities of Si clusters with 9 to 28 atoms are calculated using a density functional cluster method. The atomic geometries are based on those carefully optimized by energy minimization. The polarizability shows fairly irregular variation with cluster size, but all calculated values are higher than the polarizability of a dielectric sphere with bulk dielectric constant and equivalent...

Theoretical predictions of adsorption behaviour is very important for chemical identification of the heaviest elements using gas-phase chromatography techniques or electrochemical deposition from aqueous solutions. Earlier, we have predicted the adsorption enthalpy Hads and the temperature Tads for element 112 with respect to that of Hg on gold (100) surface [1,2]. Recent experiments have confi...

Optimized geometries and adsorption energies obtained from non-local density functional calculations are presented for the adsorption of acetylene and ethylene on Ni(lll). Two cluster models, Ni4 and Nil4, are used. The best adsorption modes are #bridging and di-cr for acetylene and ethylene, respectively. In these orientations the overlap between the adsorbate frontier orbitals and the metal c...