1. Coordination-resolved local bond strain and 3p energy entrapment of K atomic clusters and K(1 1 0) skin.
- Author
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Zhang, Ting, Bo, Maolin, Guo, Yongling, Chen, Hefeng, Wang, Yan, Huang, Yongli, and Sun, Chang Q.
- Subjects
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COORDINATION compounds , *CHEMICAL bonds , *STRAINS & stresses (Mechanics) , *ATOMIC clusters , *DENSITY functional theory - Abstract
We have examined the atomic coordination effect on the local bond strain and the 3p core-level shift of K(1 1 0) skin and nanoclusters using a combination of the bond order–length–strength correlation notion, tight-binding approach, density functional theory calculations, and photoelectron spectroscopy measurements. It turns out that: (i) the 3p core-level shifts from 15.595 ± 0.003 eV for an isolated K atom by 2.758 eV to the bulk value of 18.353 eV; (ii) the effective atomic coordination number reduces from the bulk value of 12 to 3.93 for the first layer and to 5.81 for the second layer of K(1 1 0) skin associated with the local lattice strain of 12.76%, a binding energy density 72.67%, and atomic cohesive energy −62.46% for the skin; and (iii) K cluster size reduction lowers the effective atomic coordination number and enhances further the skin electronic attribution. Results have revealed that the 3p core-level shifts of K(1 1 0) and nanoclusters originate from perturbation of the Hamiltonian by under-coordination induced charge densification and quantum entrapment. [ABSTRACT FROM AUTHOR]
- Published
- 2015
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