Work

DFT Study on Adiabatic and Vertical Ionization Potentials of Graphene Sheets

Year: 2015

Type: article

Abstract: Adiabatic and vertical ionization potentials (IPs) of finite-size graphene sheets as a function of size were determined by using density functional theory. In the case of graphene a very moderate gap between vertical and adiabatic IPs was observed, whereas for coronene molecule as a model compound these values differ considerably. The ionization process induces large changes in the structure of the studied sheets of graphene; “horizontal” and “vertical” bond lengths have different patterns of alternation. It was also established that the HOMO electron density distribution in the neutral graphene sheet affects its size upon ionization. The evolution of IPs of graphene sheets towards their work functions was discussed.

Source: Advances in Materials Science and Engineering

DOI: 10.1155/2015/262513

Author: Igor K. Petrushenko

Institution: Irkutsk National Research Technical University

Language: English

Topic: Graphene research and applications

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $2,670

Funders: Slovak Academic Information Agency, Russian Foundation for Basic Research