First principles slab simulations of copper 2D superlattices of different densities on the perfect MgO(0 0 1) surface are performed using the DFT method as implemented into the CRYSTAL98 computer code. In order to clarify the nature of interfacial bonding, we consider regular 1/4, 1/2 and 1 monolayer (ML) coverages and compare results of our calculations with various experimental and theoretical data. Our general conclusion is that the physical adhesion associated with a Cu polarization and charge redistribution gives the predominant contribution to the bonding of the regular Cu 2D layer on the MgO(0 0 1) surface. © 2003 Elsevier B.V. All rights reserved.
Zhukovskii, Y. F., Kotomin, E. A., Fuks, D., Dorfman, S., Stoneham, A. M., Sychev, O., & Borstel, G. (2004). First principles simulations of 2D Cu superlattices on the MgO(0 0 1) surface. In Applied Surface Science (Vol. 226, pp. 298–305). Elsevier. https://doi.org/10.1016/j.apsusc.2003.11.044