氢和羟基在石墨烯上迁移的模拟
Modeling of hydrogen and hydroxyl group migration on graphene
摘要：
密度泛函计算的优化几何结构的迁移的单个氢和羟基在石墨烯上进行。结果表明，羟基的迁移能垒是氢的三倍。超晶胞尺寸的迁移势垒的值的关键作用进行了讨论。氢和羟基的成对迁移也进行了研究。可以得出结论，与不稳定的氢基磁性相比，基于羟基的磁性是相当稳定的。还讨论了水在羟基迁移中的作用，计算结果预测水的存在会削弱共价键，使这些基团更具流动性。与羟基缔合的水分子数量的增加提供了迁移能量的增加。
英文摘要：
Density functional calculations of optimized geometries for the migration of single hydrogen and hydroxyl groups on graphene are performed. It is shown that the migration energy barrier for the hydroxyl group is three times larger than for hydrogen. Crucial role of supercell size for the values of the migration barriers are discussed. The paired migration of hydrogen and hydroxyl groups has also been examined. It could be concluded that hydroxyl groups based magnetism is rather stable in contrast with unstable hydrogen based magnetism of functionalized graphene. The role of water in the migration of hydroxyl groups is also discussed, with the results of the calculations predicting that the presence of water weakens the covalent bonds and makes these groups more fluid. Increasing of number of water molecules associated with hydroxyl group provides grown of the migration energy.
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