石墨烯
范德瓦尔斯力
密度泛函理论
粘附
伦敦分散部队
单层
化学物理
材料科学
吸附
硅
色散(光学)
表面能
分子
纳米技术
计算化学
化学
物理化学
复合材料
物理
有机化学
光学
冶金
作者
Wei Gao,Penghao Xiao,Graeme Henkelman,Kenneth M. Liechti,Rui Huang
标识
DOI:10.1088/0022-3727/47/25/255301
摘要
Interfacial adhesion between graphene and a SiO2 substrate is studied by density functional theory (DFT) with dispersion corrections. The results demonstrate the van der Waals (vdW) interaction as the predominate mechanism for the graphene/SiO2 interface. It is found that the interaction strength is strongly influenced by changes of the SiO2 surface structures due to surface reactions with water. The adhesion energy is reduced when the reconstructed SiO2 surface is hydroxylated, and further reduced when covered by a monolayer of adsorbed water molecules. Thus, the effect of humidity may help explain the wide variation of adhesion energies measured in recent experiments between graphene and SiO2. Moreover, it is noted that vdW forces are required to accurately model the graphene/SiO2 interface with DFT and that the adhesion energy is underestimated by empirical force fields commonly used in atomistic simulations.
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