Interfacial adhesion between graphene and silicon dioxide by density functional theory with van der Waals corrections

By Wei Gao, Penghao Xiao, Graeme Henkelman, K. Liechti, Rui Huang. 2014

156 citations recorded by the source corpus.

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 predominant mechanism at 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. 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.

Subfields: Atomic and Molecular Physics, and Optics, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/5d074ddf3bc197a37ed29b4cecd04f723565f9b9

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Atomic and Molecular Physics, and Optics

1. Harold S. Park
2. Boris I. Yakobson
3. Huajian Gao
4. Rui Huang
5. Teng Zhang

In Materials Chemistry

1. Rui Huang
2. Teng Zhang
3. Huajian Gao
4. Harold S. Park
5. Yong Zhu
6. J. Bunch
7. K. Liechti
8. Evan J. Reed

Citations in the corpus

• A review on mechanics and mechanical properties of 2D materials—Graphene and beyond (2016, methodology): “Source: Figures adapted from (A) [347] and (B) [348].”