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Wen-Huan Zhu, Zhongkai Huang , Maolin Bo , Jin Huang, Cheng Peng , Hai Liu . Surface, size and thermal effects in alkali metal with core-electron binding-energy shifts[J]. Chinese Journal of Chemical Physics .
Citation: Wen-Huan Zhu, Zhongkai Huang , Maolin Bo , Jin Huang, Cheng Peng , Hai Liu . Surface, size and thermal effects in alkali metal with core-electron binding-energy shifts[J]. Chinese Journal of Chemical Physics .

Surface, size and thermal effects in alkali metal with core-electron binding-energy shifts

  • Received Date: 2020-11-03
  • Accepted Date: 2020-12-30
  • Rev Recd Date: 2020-12-29
  • Available Online: 2021-01-21
  • 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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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Surface, size and thermal effects in alkali metal with core-electron binding-energy shifts

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.

Wen-Huan Zhu, Zhongkai Huang , Maolin Bo , Jin Huang, Cheng Peng , Hai Liu . Surface, size and thermal effects in alkali metal with core-electron binding-energy shifts[J]. Chinese Journal of Chemical Physics .
Citation: Wen-Huan Zhu, Zhongkai Huang , Maolin Bo , Jin Huang, Cheng Peng , Hai Liu . Surface, size and thermal effects in alkali metal with core-electron binding-energy shifts[J]. Chinese Journal of Chemical Physics .

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