The study of electrical resistivity of compound-forming liquid alloy, NaPb, is presented as a function of concentration. Hard sphere diameters of Na and Pb are obtained through the interionic pair potentials evaluated using Troullier and Martinsab initio pseudopotential, which have been used to calculate the partial structure factors S(q). Considering the liquid alloy to be a ternary mixture, Ziman formula, modified for complex formation has been used for calculating resistivity of binary liquid alloys. Form factors are calculated usingab initio pseudopotentials. The results suggest that Ziman formalism, when used withab initio pseudopotentials, are quite successful in explaining the electrical resistivity data of compound-forming binary liquid alloys.

We have carried out a molecular dynamics simulation of two- and three-dimensional double Yukawa fluids near the triple point. We have compared some of the static and dynamic correlation functions with those of Lennard—Jones, when parameters occurring in double Yukawa potential are chosen to fit Lennard-Jones potential. The results are in good agreement. However, when repulsive and attractive parameters occurring in double Yukawa potential are varied, we found distinct differences in static and dynamic correlation functions. We have also compared the two-dimensional correlation functions with those of three-dimensional to study the effect of dimensionality, near the triple point region.

In this paper formulae for partial structure factors have been used to study partial structure factors of compound-forming quaternary liquid alloys by considering Hoshino's m-component hard-sphere mixture, which is based on Percus-Yevic equation of Hiroike. Formulae are applied to NaSn (Na, Sn, NaSn, Na₃Sn) which is considered as a quaternary liquid mixture with the formation of two compounds simultaneously. We have compared the total structure factors for ternary and quaternary alloys with experimental total structure factors which are found to be in good agreement. This suggests that, for suitable stoichiometric composition, two compounds are formed simultaneously. The hard-sphere diameters needed have been calculated using Troullier and Martins ab-initio pseudopotentials.

Transport through symmetric parallel coupled quantum dot system has been studied, using non-equilibrium Green function formalism. The inter-dot tunnelling with on-dot and inter-dot Coulomb repulsion is included. The transmission coefficient and Landaur–Buttiker like current formula are shown in terms of internal states of quantum dots. The effect of inter-dot tunnelling on transport properties has been explored. Results, in intermediate inter-dot coupling regime show signatures of merger of two dots to form a single composite dot and in strong coupling regime the behaviour of the system resembles the two decoupled dots.

We present first-principle calculations of 2D nanostructures of graphene functionalized with hydrogen and fluorine, respectively, in chair conformation. The partial density of states, band structure, binding energy and transverse displacement of C atoms due to functionalization (buckling) have been calculated within the framework of density functional theory as implemented in the SIESTA code. The variation in band gap and binding energy per add atom have been plotted against the number of add atoms, as the number of add atoms are incremented one by one. In all, 37 nanostructures with 18C atoms, $3 \times 3 \times 1$ (i.e., the unit cell is repeated three times along 𝑥-axis and three times along 𝑦-axis) supercell, have been studied. The variation in C–C, C–H and C–F bond lengths and transverse displacement of C atoms (due to increase in add atoms) have been tabulated. A large amount of buckling is observed in the carbon lattice, 0.0053–0.7487 Å, due to hydrogenation and 0.0002–0.5379 Å, due to fluorination. As the number of add atoms (hydrogen or fluorine) is increased, a variation in the band gap is observed around the Fermi energy, resulting in change in behaviour of nanostructure from conductor to semiconductor/insulator. The binding energy per add atom increases with the increase in the number of add atoms. The nanostructures with 18C+18H and 18C+18F have maximum band gap of 4.98 eV and 3.64 eV, respectively, and binding energy per add atom –3.7562 eV and –3.3507 eV, respectively. Thus, these nanostructures are stable and are wide band-gap semiconductors, whereas the nanostructures with 18C+2H, 18C+4H, 18C+4F, 18C+8F, 18C+10F and 18C+10H atoms are small band-gap semiconductors with the band gap lying between 0.14 eV and 1.72 eV. Fluorine being more electronegative than hydrogen, the impact of electronegativity on band gap, binding energy and bond length is visible. It is also clear that it is possible to tune the electronic properties of functionalized graphene, which makes it a suitable material in microelectronics.