Effect of Core Electrons in Defining the Total Energy, Correlation Energy, and Binding Energy of Graphene, Graphite, and Diamond: a First-Principles Study
- Adiyaman University, Department of Physics (Turkey)
- Hacettepe University, Department of Physics Engineering (Turkey)
Effects of core electrons on total energy, correlation energy, and binding energy of graphene, graphite, and diamond have been investigated along with density functional theory (DFT) calculations at the PBE level of theory using all electron and frozen-core calculations. For these calculations, correlation-consistent basis sets cc-pVXZ and cc-pCVXZ have been used where X is the cardinal number that represents the maximum angular momentum number in the basis set. By taking the difference between all electron and frozen-core calculations, core-electron binding energy contribution for each basis set has been obtained. It has been shown that to reduce the effects of core electrons, large basis sets should be used.
- OSTI ID:
- 22773735
- Journal Information:
- Journal of Superconductivity and Novel Magnetism, Vol. 31, Issue 10; Other Information: Copyright (c) 2018 Springer Science+Business Media, LLC, part of Springer Nature; http://www.springer-ny.com; Country of input: International Atomic Energy Agency (IAEA); ISSN 1557-1939
- Country of Publication:
- United States
- Language:
- English
Similar Records
Accurate structures and binding energies for small water clusters: The water trimer
Gaussian basis sets for use in correlated molecular calculations. V. Core-valence basis sets for boron through neon