Open AccessДесорбция водорода из пентаграфана
Author(s) -
Л.А. Опенов,
А.И. Подливаев
Publication year - 2019
Publication title -
fizika i tehnika poluprovodnikov
Language(s) - English
Resource type - Journals
eISSN - 1726-7315
pISSN - 0015-3222
DOI - 10.21883/ftp.2019.05.47571.9029
Subject(s) - desorption , hydrogen , materials science , hydrogen bond , carbon fibers , hydrocarbon , chemical physics , modulus , crystallography , chemistry , molecule , adsorption , organic chemistry , composite material , composite number
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.