• 文献标题:   Exploring Molecular and Electronic Property Predictions of Reduced Graphene Oxide Nanoflakes via Density Functional Theory
  • 文献类型:   Article
  • 作  者:   GOMEZ EV, GUARNIZO NAR, PEREA JD, LOPEZ AS, PRIASBARRAGAN JJ
  • 作者关键词:  
  • 出版物名称:   ACS OMEGA
  • ISSN:   2470-1343
  • 通讯作者地址:  
  • 被引频次:   3
  • DOI:   10.1021/acsomega.1c00963 EA JAN 2022
  • 出版年:   2022

▎ 摘  要

In this research, we perform a theoretical interpretation of molecular and electronic properties of reduced graphene oxide (rGO) nanoflakes through the density functional theory. Here, two pristine graphene nanoflake systems were passivated by hydrogen atoms at their edges, armchair (C58H20) and zigzag (C54H20); besides, we implemented 12 rGO systems with a range of low oxide coverage (1, 3, and 4%). Computational calculations were carried out employing the functional hybrid B3LYP and the basis 6-31G(d, p) and 6-311G(d, p) levels of theory. We brought the proposed molecular structures to a stable minimum. We determined the global reactivity descriptors through chemical potential, hardness, softness, and index of electrophilicity. Besides, the maps of electrostatic potential were generated. We found that the hydroxyl and epoxy functional groups dope the graphene molecule in p-type and n-type forms, respectively. In addition, we could attribute the increases of the oxide coverage and the chemical potential to the softness of the molecule. These results suggest that structures with this type of doping can help in developing advanced electronics of sensors and devices.