Preliminary ab initio Calculations on Pt (3D,1S) – O2 Interaction

Ab initio Calculations SWNTs and Investigation of Interaction Atoms of Oxygen with that by Computational Calculations

In this work, theoretical investigations on carbon nanotube with oxygen atom have been carried out by firstprinciplescalculations and density functional theory and hartree fock theory in 3-216 and 6-316 basis sets. Theinteraction energy of the oxygen atom to a CNT is calculated. The effects of this substitutions have beeninvestigated on the during transplantation (10,0) single-walled carbon nan...

Ab initio molecular dynamics simulations of the O2/Pt(111) interaction

The interaction of molecular oxygen with Pt(111) has been studied using ab initio molecular dynamics simulations based on periodic density functional theory (DFT) calculations. The adsorption probability has been determined as a function of the initial kinetic energy and the surface temperature. In addition, the effect of coupling the substrate to a thermostat has been studied. In agreement wit...

Ab Initio Calculations on Some C3SiH4 Isomers

ab initio calculations swnts and investigation of interaction atoms of oxygen with that by computational calculations

in this work, theoretical investigations on carbon nanotube with oxygen atom have been carried out by firstprinciplescalculations and density functional theory and hartree fock theory in 3-216 and 6-316 basis sets. theinteraction energy of the oxygen atom to a cnt is calculated. the effects of this substitutions have beeninvestigated on the during transplantation (10,0) single-walled carbon nan...

Amino acids interacting with defected carbon nanotubes: ab initio calculations

The adsorption of a number of amino acids on a defected single-walled carbon nanotube (SWCNT) isinvestigated by using the density-functional theory (DFT) calculations. The adsorption energies andequilibrium distances are calculated for various configurations such as amino acid attaching to defectsites heptagon, pentagon and hexagon in defective tube and also for several molecular orientationswi...