Surface,Size and Thermal Effects in Alkali Metal with Core-Electron Binding-Energy Shifts |
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Authors: | Wen-huan Zhu Zhong-kai Huang Mao-lin Bo Jin Huang Cheng Peng Hai Liu |
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Institution: | National Key Laboratory of Science and Technology on Micro/Nano Fabrication,Shanghai Jiao Tong University,Shanghai 200240,China;Key Laboratory of Inorganic Special Functional Materials of Chongqing,Yangtze Nromal University,Chongqing 408100,China;Key Laboratory of Extraordinary Bond Engineering and Advanced Materials Technology of Chongqing,Yangtze Normal University,Chongqing 408100,China;School of Chemistry and Chemical Engineering,Southwest University,Chongqing 400715,China;Key Laboratory of Extraordinary Bond Engineering and Advanced Materials Technology of Chongqing,Yangtze Normal University,Chongqing 408100,China;School of Chemistry and Chemical Engineering,Southwest University,Chongqing 400715,China;Key Laboratory of Advanced Display and System Applications of Ministry of Education,Shanghai University,Shanghai 200072,China |
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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. |
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Keywords: | Alkali metal First principle calculation Metal surface Binding-energy Size effect Thermal effect |
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