Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5349657 | Applied Surface Science | 2014 | 5 Pages |
Abstract
Numerical reproduction of the measured 4f7/2 energy shift of Ir(1Â 0Â 0), (1Â 1Â 1), and (2Â 1Â 0) solid skins turns out the following: (i) the 4f7/2 level of an isolated Ir atom shifts from 56.367Â eV to 60.332Â eV by 3.965Â 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 285.2Â K (Surface) to 315.2Â 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.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Maolin Bo, Yan Wang, Yongli Huang, Xuexian Yang, Yezi Yang, Can Li, Chang Q. Sun,