AbstractStructural, mechanical, spin polarized electronic and magnetic properties of TmZn and TmCd intermetallic compounds have been studied using the full-potential linearize augmented plane-wave plus local orbital method. The structural and mechanical properties have been studied in terms of lattice parameter (a0), bulk modulus (B0) and its first-order pressure derivative (B0′documentclass[12pt]{minimal} usepackage{amsmath} usepackage{wasysym} usepackage{amsfonts} usepackage{amssymb} usepackage{amsbsy} […]
AbstractThe structural properties of boron and nitrogen atoms added on benzene (Bz) molecule are studied using density functional theory within Gaussian 03 program package. The adsorption energy, HOMO–LUMO energy gap (ΔH–L) and also the optimized bond lengths (C–C and C–H bond lengths) of the structures are evaluated. In this work, three adsorption sites for both […]
