Abstract

We have studied how water modifies the surface of graphene and in particular how the surface conductivity of graphene is affected. According to the literature, two types of interactions should be distinguished: physical, where a water molecule remains intact and is located at some distance from the mesh, and chemical, where a water molecule is imbricated in the graphene bond structure. We have developed theoretical models for both types of interactions using the density functional theory (DFT) with the B3LYP hybrid functional combined with the 6-31G(d) basis set. Our calculations show that the surface conductivity of graphene is reduced in the presence of water.

Details

Title
Influence of water on the surface of graphene
Author
Kaya, Yunus; Yalçin Kalkan; Veenhof, Rob
Section
Simulation and Software
Publication year
2018
Publication date
2018
Publisher
EDP Sciences
ISSN
21016275
e-ISSN
2100014X
Source type
Conference Paper
Language of publication
English
ProQuest document ID
2050806043
Copyright
© 2018. This work is licensed under http://creativecommons.org/licenses/by/4.0/ (the “License”). Notwithstanding the ProQuest Terms and conditions, you may use this content in accordance with the terms of the License.