Electronic and atomic structure of surface oxides

NAISS 2023/5-76


NAISS Medium Compute

Principal Investigator:

Nils Mårtensson


Uppsala universitet

Start Date:


End Date:


Primary Classification:

10404: Inorganic Chemistry

Secondary Classification:

10304: Condensed Matter Physics

Tertiary Classification:

10403: Materials Chemistry



Copper metal-oxide interfaces are important technological systems and the structure of the oxide at the surface of metallic Cu is a topic that is being investigated with advanced experimental techniques. These studies aim at solving the geometric and electronic structure of different oxides at specific surfaces of single crystal Cu. [1-8] Techniques such as LEED, PES, AES, STM etc are being used to study the system: Cu(111)/O “29-supercell“ at room temperature. With basis on experimental data that suggests that Cu-atoms with different chemical environments exist in the first interfacial layers, different structures have been proposed. Due to the complex structure of these interfaces, the experimental investigations require data from high level computational models to solve the structural features of the systems with the required degrees of accuracy. This project will employ quantum mechanical modeling at the DFT level to study these complex systems composed of copper and early-stage oxides with the goal of aiding the experimental determination of these structures. We will obtain structural minima, electronic structure properties such as work functions, as well as core level binding energies and double hole energies for the atoms at the surfaces and interfaces. The DFT data will be used together with experimental data from Auger-PhotoElectron Coincidence Spectroscopy (APECS) measurements at the CoESCA facility at the BESSY II synchrotron radiation facility in Berlin. The coincidence technique provides new and unique information about the different sites in the surface layer. The results are of relevance to materials for advanced batteries and may accelerate the development of the field. The methodologies developed for the copper oxides will be tested in studies of actinide based materials of relevance for Gen IV reactors. Although not the main focus of this project, this task is of high relevance to the development of efficient computational methodologies for the study of advanced actinide materials. References [1] H.W. Haak, et al., Phys. Rev. Lett. 41, 1825 (1978) [2] W. S. Werner, et al., Phys. Rev. Lett. 94, 3 (2005) [3] R. Ovsyannikov, et al., J. Electron Spectrosc. Relat. Phenom. 191, 92–103 (2013) [4] K. Holldack,et al., Nat. Commun. 5, 4010 (2014) [5] T. Leitner, et al.,J. Electron Spectrosc. Relat. Phenom. 250, 147075 (2021) [6] A. Born et al. Phys. Rev. B 103, 115121 (2021) [7] F.O.L. Johansson et al. J. Electron Spectrosc. Relat. Phenom. 256, 147174 (2022) [8] A. Born et al., Scientific Reports 11, 16597 (2021) [9] T. Matsumoto et al., Surface Science 471, 225-245 (2001) [10] F. Wiame et al., Surface Science 601, 1193 (2007)