In:
Chinese Journal of Chemical Physics, AIP Publishing, Vol. 34, No. 5 ( 2021-10-01), p. 628-638
Abstract:
Consistency between density functional theory calculations and X-ray photoelectron spectroscopy measurements confirms our predications on the undercoordination-induced local bond relaxation and core level shift of alkali metal, which determine the surface, size and thermal properties of materials. Zone-resolved photoelectron spectroscopy analysis method and bond order-length-strength theory can be utilized to quantify the physical parameters regarding bonding identities and electronic property of metal surfaces, which allows for the study of the core-electron binding-energy shifts in alkali metals. By employing these methods and first principle calculation in this work, we can obtain the information of bond and atomic cohesive energy of under-coordinated atoms at the alkali metal surface. In addition, the effect of size and temperature towards the binding-energy in the surface region can be seen from the view point of Hamiltonian perturbation by atomic relaxation with atomic bonding.
Type of Medium:
Online Resource
ISSN:
1674-0068
,
2327-2244
DOI:
10.1063/1674-0068/cjcp2011192
Language:
English
Publisher:
AIP Publishing
Publication Date:
2021
detail.hit.zdb_id:
2381472-X
SSG:
6,25
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