화학공학소재연구정보센터
Applied Surface Science, Vol.320, 509-513, 2014
Coordination-resolved local bond relaxation, electron binding-energy shift, and Debye temperature of Ir solid skins
Numerical reproduction of the measured 4f(7/2) energy shift of In 1 00), (1 1 1), and (2 1 0) solid skins turns out the following: (i) the 4f(7/2) level of an isolated Ir atom shifts from 56.367 eV 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. (C) 2014 Elsevier B.V. All rights reserved.