Statistical and data visualization techniques to study the role of one-electron in the energy of neutral and charged clusters of Na.

In this work, we explored the role of a single electron in the energy of neutral and charged clusters of using data visualization and statistical techniques as a new insight. Initially, we studied the effects of one electron, time, and temperature on energy using multiple linear regression analysis with dummy variables, and the results demonstrated that all three predictors significantly affected the energy. Time had a positive impact (direct ratio effect) on the energy of , and and a negative impact (inverse ratio effect) on the energy of while temperature had a positive effect on the energy of all three sodium clusters.

From n-layer planar ordering to the monolayer homeotropic structure of confined hard rods: The effect of shape anisotropy and wall-to-wall separation.

Using the Parsons-Lee theory, we examined the effect of shape anisotropy and the wall-to-wall separation (H) on the phase behavior of the hard parallelepiped rods with dimensions L, D, and D (L>D) in such narrow slitlike pores which only one homeotropic layer can form. The phase structures, including biaxiality, planar nematic layering transition as well as planar to homeotropic, were studied for some separations in the range 2.5D≤H≤10.

Thermodynamic properties of Ga27Si3 cluster using density functional molecular dynamics.

Density functional molecular dynamical calculations have been carried out to explore the effect of silicon impurities on thermodynamic properties of Ga(30). We have obtained 500 distinct low energy equilibrium geometries of Ga(27)Si(3) in order to obtain reliable ground state geometry. The specific heat has been calculated using multiple histogram techniques and compared with that of Ga(30).

Density functional investigations on structural and electronic properties of anionic and neutral sodium clusters Na(N) (N = 40-147): comparison with the experimental photoelectron spectra.

Density functional calculations have been carried out to obtain low energy equilibrium geometries of anionic and neutral sodium clusters over a wide range of sizes 40 ≤ N ≤ 147, where N is the number of atoms. An exhaustive search for the low energy equilibrium geometries has been carried out. The density of states of the lowest energy geometries are compared with the experimental photoelectron spectra (Huber et al 2009 Phys.

Building clusters atom-by-atom: from local order to global order.

We have carried out extensive density functional calculations for series of sodium clusters NaN ranging from N = 10 to 147 and have obtained approximately 13000 distinct isomers. We unravel a number of striking features of the growth characteristics. The growth shows an order-disorder-order pattern of cyclic nature.

The effects of electronic structure and charged state on thermodynamic properties: an ab initio molecular dynamics investigations on neutral and charged clusters of Na(39), Na(40), and Na(41).

In this paper we explore the effects of the electronic structure, the charge state, and the nature of energy distribution of isomers on the thermodynamic properties of sodium clusters. The focus of the work is to isolate the effects of these ingredients on thermodynamic behavior by choosing specific clusters. Toward this end we investigate Na(39) (-), Na(40), and Na(41) (+), which are the electronic closed shell systems which differ in number of atoms and charge state.