Engineering topics

Podlivaev, A. I.

Publications and source records attributed to Podlivaev, A. I..

2 records

DOE OSTI2019

Hydrogen Desorption from Pentagraphane

Thermally activated hydrogen desorption from pentagraphane is studied by atomistic computer simulation. Pentagraphane is a recently predicted quasi-two-dimensional hydrocarbon compound that represents a pentagraphene single layer, in which both sides are covered with hydrogen and the C–C bonds form a network of adjacent pentagons, whereas the hexagons characteristic of carbon nanostructures are lacking. The effect of hydrogen desorption on the electronic structure, phonon density of states, and Young’s modulus are studied. The temperature dependence of the characteristic desorption time is determined by the molecular-dynamics method.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

Effect of Hydrogen Adsorption on the Stone–Wales Transformation in Small-Diameter Carbon Nanotubes

The effect of hydrogenation of (4, 0) and (3, 0) carbon nanotubes on the Stone–Wales transformation is studied in the framework of the nonorthogonal tight-binding model. It is shown that the atomic hydrogen adsorption can lead to both a decrease and an increase in the barriers for the direct and inverse transformations depending on the orientation of a rotating C–C bond with respect to the nanotube axis. The characteristic times of formation and annealing the Stone–Wales defects have been estimated. The Young’s moduli have been calculated.

77 NANOSCIENCE AND NANOTECHNOLOGY↗