石墨烯
酒
甲醇
色散(光学)
分子
相互作用能
结合能
密度泛函理论
化学
计算化学
化学物理
碳纤维
乙醇
材料科学
有机化学
纳米技术
原子物理学
物理
光学
复合材料
复合数
作者
Haining Wang,Sian Chen,Shanfu Lu,Yan Xiang
标识
DOI:10.1016/j.cplett.2017.03.047
摘要
The dispersion of graphene in five different alcohol solvents was investigated by evaluating the binding energy between graphene and alcohol molecules using DFT-D method. The calculation showed the most stable binding energy appeared at the distance of ∼3.5 Å between graphene and alcohol molecules and increased linearly as changing the alcohol from methanol to 1-pentanol. The weak interaction was further graphically illustrated using the reduced density gradient method. The theoretical study revealed alcohols with more carbon atoms could be a good starting point for screening suitable solvents for graphene dispersion.
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