Hydrogen Desorption from Pentagraphane
- Authors: Openov L.A.1, Podlivaev A.I.1
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Affiliations:
- National Nuclear Research University MEPhI
- Issue: Vol 53, No 5 (2019)
- Pages: 717-721
- Section: Carbon Systems
- URL: https://journals.rcsi.science/1063-7826/article/view/206223
- DOI: https://doi.org/10.1134/S106378261905021X
- ID: 206223
Cite item
Abstract
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.
About the authors
L. A. Openov
National Nuclear Research University MEPhI
Author for correspondence.
Email: LAOpenov@mephi.ru
Russian Federation, Moscow, 115409
A. I. Podlivaev
National Nuclear Research University MEPhI
Email: LAOpenov@mephi.ru
Russian Federation, Moscow, 115409