Theoretical study of the structural and energetic properties of platinum clusters with up to 60 atoms

Structural Chemistry - Applying a theoretical approach that combines an efficient and fast global optimization based on genetic algorithms (GA) to search in structure space and the parameterized...     

Spin polarization effect in 2D and Q2D electron gas

We use the constructed spin-dependent static local field functions to calculate the plasmon dispersion of two dimensional spin polarized electron gas (2D SPEG) over a range of electron densities at arbitrarily spin polarization. We also investigate how the finite width of electron layer will affect the plasmon frequency and inverse static dielectric function of 2D SPEG. Our results show that the effect of finite thickness on plasmon dispersion and inverse dielectric function becomes considerable even at high densities in 2D SPEG.     

Ground state study of simple atoms within a nanoscale box

Ground state energies for confined hydrogen (H) and helium (He) atoms, inside a penetrable/impenetrable compartment have been calculated using Diffusion Monte Carlo (DMC) method. Specifically, we have investigated spherical- and ellipsoidal-encompassing compartments of a few nanometer size. The potential is held fixed at a constant value on the surface of the compartment and beyond. The dependence of ground state energy on the geometrical characteristics of the compartment as well as the potential value on its surface has been thoroughly explored. In addition, we have investigated the cases where the nucleus location is off the geometrical centre of the compartment.