Adsorption of the water molecule on monolayer graphene surface has effect on its optical properties

2015 Global Conference on Polymer and Composite Materials

材料科学;化学

Peng, Y.F.^1,2,3 ; Wang, J.^1,2,3 ; Lu, Z.S.^1,2,3 ; Han, X.Y.^1,2,3

Henan Normal University, College of Physics and Electronic Engineering, Xinxiang, Henan

453007, China^1

Engineering Laboratory of Optoelectronic Technology and Advanced Manufacturing of Henan Province, Henan

453007, China^2

Key Laboratory of Electromagnetic Wave Detection of Henan Province, Henan

453007, China^3

关键词: Adsorption energies;    Adsorption of water;    Density function theory;    First principles;    Generalized gradient approximations;    Materials Studio;    Perdew-burke-ernzerhof;    Van Der Waals interactions;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/87/1/012101/pdf
DOI  :  10.1088/1757-899X/87/1/012101

学科分类：材料科学（综合）

来源: IOP

【 摘 要 】

The adsorption of water molecules on the surface of a monolayer graphene can be studied with the Materials Studio software and be applied density function theory from first principles. By studying the interaction of graphene with water molecule, it uses DFT (density function theory) with the PBE-GGA (the generalized gradient approximation of Perdew- Burke-Ernzerhof) and Periodic plane model, on the one hand working out the adsorption energy, and on the other hand getting related optical properties. It is shown that a single water molecule on graphene has very small adsorption energy, mainly owning to the van der Waals interactions. Graphene has high hydrophobic; adsorbed water molecule has little effect on the electronic structure of the graphene. The optical properties of the graphene have changed after the adsorption.