Density functional theory (DFT) B3LYP at 6-311++G(d,p) level is employed to optimize the structures of AlBn (n = 1-14) microclusters. Analysis of the energetic and structural stability of these clusters and their various ...

Dissociative chemisorption probabilities for H(2)(v, j) + Ni(100) collision systems have been estimated by using Artificial Neural Network (ANN). For training, previously determined probability values via molecular dynamics ...

The reactive and scattering channels of the D(2)(v, j) + Ni(100) collision system are studied using quasiclassical molecular dynamics simulations. The interaction between the D(2) and the atoms of the surface is modeled ...

We report the global minima for aluminium, gold and platinum metal clusters modelled by the Voter-Chen version of the embedded-atom model potential containing up to 80 atoms using the basin-hopping Monte Carlo minimization ...

In this work constant energy molecular dynamics simulations are achieved for investigating sputtering process of Ar + Ni(1 0 0) collision system. The Ni crystal is imitated by an embedded-atom potential, whereas the ...

An Ar+-Ni(1 0 0) collision system at 1 keV impact energy was investigated by using realistic isoenergetic molecular dynamics (MD) simulations. The sputtering process upon Ar+ ion impact and damage to the Ni(1 0 0) surface ...