Kinetic simulation study of femtosecond laser processing of graphene oxide: first-principles

Jianwei Zhai; Jinye Cui; Jinhua Zhang; Jun Hu; Zhou Yu

doi:10.1007/s00894-023-05671-9

Kinetic simulation study of femtosecond laser processing of graphene oxide: first-principles

J Mol Model. 2023 Jul 27;29(8):265. doi: 10.1007/s00894-023-05671-9.

Authors

Jianwei Zhai¹, Jinye Cui¹, Jinhua Zhang¹, Jun Hu², Zhou Yu³

Affiliations

¹ College of Mechanical Engineering, Donghua University, Shanghai, 201620, China.
² Institute of Artificial Intelligence, Donghua University, Shanghai, 201620, China. hjmorning@hotmail.com.
³ Institute of Artificial Intelligence, Donghua University, Shanghai, 201620, China. yz@dhu.edu.cn.

PMID: 37498391
DOI: 10.1007/s00894-023-05671-9

Abstract

Context: Organic-inorganic nanoparticles have received extensive attention in various fields due to their unique physicochemical properties and biological activities. Among these nanoparticles, graphene oxide (GO) has emerged as a promising material, and thus, its application in biomedical fields is of great interest. Coating graphene oxide on the surface of implants can enhance its properties such as antibacterial and cell proliferation promotion, but the osteogenic properties of graphene oxide coating need further improvement, and the chance of acute inflammation triggered by local reactive oxygen species accumulation needs to be reduced. High-precision modulation of graphene oxide surface micro/nanomorphology and chemical composition can be achieved using femtosecond laser processing technology to improve its performance while also reducing the oxygen content of the graphene oxide surface to some extent. In this paper, the properties of graphene oxide were investigated by kinetic simulations based on the first-principle. The results show that the band gap of graphene oxide changes from 0.386 to 0.021 eV; the work function changes from 4.882 to 4.64 eV; the size and number of peaks in the radial distribution function decreases; and the intensity of the scatter X-ray peak becomes smaller under the action of femtosecond laser, indicating that the oxygen-containing functional groups on the surface of graphene oxide are disrupted, which provides a basis for its potential application in the medical field.

Methods: To investigate the properties of graphene oxide, SEM, XPS, Raman, and FTIR characterizations were first used to determine the oxygen-containing functional group species on the surface of graphene oxide. The structural model of graphene oxide was then modeled for density flooding theory (DFT) simulations using Biovia Materials Studio software, which was implemented in the CASTEP code. Our DFT calculations were performed using the generalized gradient approximation (GGA) as parameterized by the Perdew-Burke Ernzerhof (PBE) exchange-correlation functional. Additionally, we employed the norm-conserving pseudopotential to treat core electrons.

Keywords: DFT calculations; Femtosecond laser; First-principles; Graphene oxide; Properties.