Hydroxygraphene: Dynamics of hydrogen bond networks
نویسندگان
چکیده
Using the molecular dynamics method, of hydrogen bond (HB) networks emerging on surface a graphene sheet during its functionalization with hydroxyl groups OH are simulated. It is demonstrated that two form an energetically more advantageous structure when they covalently attached one side to carbon atoms forming opposite vertices hexagon valence bonds sheet. Attaching located at hexagons leads emergence hydroxygraphene C$_4$(OH). In such lying flat substrate, oxygen outer hexagonal lattice, and due their turns can in various ways chains bonds. The modification from sides results C$_2$(OH) HB both Simulation these sheets shows heat capacity low temperatures $TT_0$ explained "melting" lattice. For chain connected nanoribbon melting $T_0=500$K, while for C4(OH) modified $T_0=260$K, $T_0=485$K.
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ژورنال
عنوان ژورنال: Physica E-low-dimensional Systems & Nanostructures
سال: 2021
ISSN: ['1386-9477', '1873-1759']
DOI: https://doi.org/10.1016/j.physe.2020.114561