Quantum mechanical level study of water on graphene

来源 :第五届全国计算原子与分子物理学术会议 | 被引量 : 0次 | 上传用户:qf0909
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The characteristics of water cluster structures and surface water adsorption are closely related to the origin of life and manipulation techniques at the nanoscale.Our recent theoretical studies have found that due to H-π and hydrogen bonding interactions a water layer at the surface of graphene is not strongly hydrophobic [1],consistent with the latest experimental precision observations [2].Moreover,we found that graphene has a very good electronic structural stability,showing negligible influence of the surface water layer on the electronic structure of graphite even containing defects.Our study on small water clusters revealed that delocalized electronic orbitals play a very important role in stabilizing the structures of three-and four-membered water rings [3].Interestingly,in the three-membered water ring its orbital delocalization contributes even more than 30%to the system stability.Our finding is in a good agreement with the experiment on the presence of covalent electronic properties in hydrogen bondings [4].Thus,quantum effects are important in water cluster formations and even in surface water adsorptions.
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