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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Static Density Functional Study of Graphene?Hexagonal Bilayer Ice Interaction
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Static Density Functional Study of Graphene?Hexagonal Bilayer Ice Interaction

机译：石墨烯-六角双层冰相互作用的静态密度泛函研究

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摘要

Periodic static ab initio studies are conducted of hexagonal bilayer ice (HBL) and basal layers of ice-1h adsorbed on graphene using the model BLYP-D in CRYSTAL09. Eight highsymmetry periodic forms of HBL are optimized, of which four have lower energy; their electronic binding energy to graphene is ~1.6 kcal/mol per abutting H_2O. Optimized geometries have the property of maximizing the occurrence of a certain O?H?C alignment motif. One lattice is selected for more detailed study. Its 2-D shear translation potential energy surface is found to have barrier heights in two zigzag directions of ~140 cal/mol per abutting H_2O. A second hexagonal bilayer can be added and the electronic binding energy drops from ~1.7 to ~1.0 kcal/mol per abutting H_2O. For ice-1h monolayer adsorbed on graphene, a proton-ordered form in which half of the O’s nearest the graphene carry a proton pointing toward graphene is preferred over protonordered forms in which either all or none of those O’s have H’s pointing toward graphene. Cohesive energy for two-layer ice-1h on graphene is 0.66 kcal/mol of H_2O higher than for HBL, supporting experimental evidence that the graphene+HBL isomer is more stable. However, the HBL and two-HBL structures are unstable or at best metastable with respect to four layers of ice-1h.
机译：使用CRYSTAL09中的模型BLYP-D对六边形双层冰（HBL）和吸附在石墨烯上的冰基1h的基础层进行了定期的静态从头研究。优化了HBL的八种高对称周期形式，其中四种具有较低的能量。它们与石墨烯的电子结合能为每邻接H_2O〜1.6 kcal / mol。优化的几何形状具有使某些O 2 H 2 C取向图案的发生最大化的性质。选择一个晶格进行更详细的研究。发现其二维剪切平移势能表面在两个之字形方向上的势垒高度为每邻接H_2O约140 cal / mol。可以添加第二个六边形双层，并且每个邻接的H_2O的电子结合能从〜1.7降至〜1.0 kcal / mol。对于吸附在石墨烯上的ice-1h单层分子，质子有序形式比其中所有O或全部O都不具有H指向石墨烯的质子有序形式更优选。石墨烯上两层冰-1h的内聚能比HBL高1.66 kcal / mol H_2O，这支持了石墨烯+ HBL异构体更稳定的实验证据。但是，HBL和两个HBL的结构相对于冰层1h来说是不稳定的或充其量是亚稳态的。

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