Structure-energetic and dynamic characteristics of graphite oxide model segments, as a basic element of which the C54 fragment of a carbon sheet was taken, and their hydration complexes involving a restricted number of water molecules are analyzed. The structure optimization and calculation of normal vibrations were performed at the density functional approximation with the B3LYP hybrid exchange-correlation functional with the basis that involves atomic functions of the 6–31G sets on the skeleton carbon atoms and terminal CH groups of the skeleton and of the 6–31G(d,p) sets on the atoms of all functional groups and water molecules. The ability of the hydroxyl groups of graphite oxide to initiate the reorganization of a three-dimensional H-bonded structure of water into the two-dimensional surface structure and to form very strong hydrogen bonds with water molecules providing their partial ionization was revealed.

中文翻译：

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氧化石墨作为具有特殊配位特性的类聚合物亲水体系

以碳片的C54片段为基本元素，分析了氧化石墨模型片段的结构-能量和动力学特性，并分析了它们涉及有限数量水分子的水合配合物。结构优化和法向振动的计算是在密度泛函近似下进行的，B3LYP 混合交换相关泛函涉及骨架碳原子和骨架末端 CH 基团上的 6-31G 集的原子函数。 6-31G(d,p) 设置在所有官能团和水分子的原子上。