Calculation of the graphene C 1s core level binding energy

Autor(en)

Toma Susi, Duncan J. Mowbray, Mathias P. Ljungberg, Paola Ayala

Abstrakt

X-ray photoelectron spectroscopy combined with first-principles modeling is a powerful tool for determining the chemical composition and electronic structure of novel materials. Of these, graphene is an especially important model system for understanding the properties of other carbon nanomaterials. Here, we calculate the carbon 1s core level binding energy of pristine graphene using two methods based on density functional theory total energy differences: a calculation with an explicit core-hole, and an all-electron extension of the delta self-consistent field (Delta SCF) method. We study systematically their convergence and computational workload, and the dependence of the energies on the chosen exchange-correlation functional. The Delta SCF method is computationally more expensive, but gives consistently higher C 1s energies. Although there is a significant functional dependence, the binding energy calculated using the PBE functional is found to be remarkably close to what has been measured for graphite.

Organisation(en)

Elektronische Materialeigenschaften

Externe Organisation(en)

University of the Basque Country, Donostia International Physics Centre (DIPC), Philipps Universität Marburg

Journal

Physical Review B

Band

91

Anzahl der Seiten

5

ISSN

1098-0121

Publikationsdatum

02-2015

Peer-reviewed

Ja

ÖFOS 2012

103015 Kondensierte Materie

Schlagwörter

ASJC Scopus Sachgebiete

Electronic, Optical and Magnetic Materials, Condensed Matter Physics

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/6ddf59bb-bf2d-4b87-9327-2a57d10f2199