Coordination-resolved local bond relaxation, electron binding-energy shift, and Debye temperature of Ir solid skins
Date of Issue2014
School of Electrical and Electronic Engineering
Numerical reproduction of the measured 4f7/2 energy shift of Ir(100), (111), and (210) solid skins turns out the following: (i) the 4f7/2 level of an isolated Ir atom shifts from 56.367eV to 60.332 eV by 3.965 eV upon bulk formation; (ii) the local energy density increases by up to 130% and the atomic cohesive energy decreases by 70% in the skin region compared with the bulk values. Numerical match to observation of the temperature dependent energy shift derives the Debye temperature that varies from 285.2 K (Surface) to 315.2 K (Bulk). We clarified that the shorter and stronger bonds between under-coordinated atoms cause local densification and quantum entrapment of electron binding energy, which perturbs the Hamiltonian and the core shifts in the skin region.
DRNTU::Engineering::Electrical and electronic engineering::Nanoelectronics
Applied surface science
© 2014 Elsevier B.V. This is the author created version of a work that has been peer reviewed and accepted for publication by Applied Surface Science, Elsevier B.V. It incorporates referee’s comments but changes resulting from the publishing process, such as copyediting, structural formatting, may not be reflected in this document. The published version is available at: [Article DOI: http://dx.doi.org/10.1016/j.apsusc.2014.09.107].