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.
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