In this study, detailed analysis of the structural stability of hydrogen bonded four-atom boron clusters within the framework of density functional theory (DFT) is presented. Effects of the number of hydrogen atoms on the ...

The fragmentation of water clusters, [(H2O)(n): n = 2-8], have been investigated by using molecular-dynamics simulation method. In the simulations a polarizable-dissociable potential energy function for water has been used. ...

The kinetics of the reactions of nickel clusters with a deuterium molecule are studied, Dissociative chemisorption probabilities of the D(2) molecule on the small Ni(n) (n=7-10) clusters are computed by a quasi-classical ...

The electronic and geometric structures, total and binding energies, first and second energy differences, harmonic frequencies, point symmetries, and highest occupied molecular orbital–lowest unoccupied molecular orbital ...

Using the Voter and Chen version of an embedded atom model, derived by fitting simultaneously to experimental data of both the diatomic molecule and bulk platinum, we have studied the melting behavior of free, small platinum ...