Epoxy-Carbonyl Conformation of Graphene Oxides
Source abstract
Abstract
The structural, electronic, and vibrational properties of graphene oxide are studied by employing a particle swarm optimization search along with density functional theory calculations. We report a novel low-energy semiconducting configuration for the C 2 O phase of graphene oxide that consists of a combination of 1,2 and 1,3-epoxides as well as carbonyl functional groups running along the armchair direction. A detailed analysis of the corrugation and bonding reveals unique features of the new conformation in conformity with experimental observations. Our findings shed light on structural and electronic characteristics that are essential for future improvement of graphene-based nanodevices.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Graphene research and applications · 2D Materials and Applications · ZnO doping and properties
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Department of Physics and Center for Functional Nanoscale Materials, Clark Atlanta University, Atlanta, Georgia 30314, United States
Department of Chemistry and Center for Functional Nanoscale Materials, Clark Atlanta University, Atlanta, Georgia 30314, United States
Funding
Division of Human Resource Development · Division of Materials Research
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