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.

Atomic bonding states of metal and semiconductor elements

“…The BB model in the BBC model was derived from the BOLS model expanding model. Considering the electronic shielding effect, the calculated data of DFT were basically consistent with the experimental data of XPS [46]. For BC model, it comes from the second-order term of energy expansion, which can only be compared with trends in experimental data, and the trend is basically the same.…”

“…46 metals and semi-metals across the periodic table. The density of the electrons is related to the correlation exchange functional used by DFT calculation.…”

Temperature effects, energy shifts, and band entropies of Si semiconductors

“…The temperature effect causes valence band energy levels on the Si (100) surface, which is consistent with the temperature effect causing Si (111) surface 2 p BE shifts. (see Supporting Information) In addition, the BE as function of temperature, as shown in Figure 3C, can be applied in metal [27].…”

Topological Bonding and Electronic Properties of Cd43Te28 Semiconductor Material with Microporous Structure

“…The difference is that we use the central force field method and considering the effect of electronic shielding, the DFT calculation data is basically consistent with the XPS experimental data. [ 29 ]…”

“…The difference is that we use the central force field method and considering the effect of electronic shielding, the DFT calculation data is basically consistent with the XPS experimental data. [29] Equation ( 10) was obtained by considering the effect of the charge transfer of the bond-charge model. where E 0 ρ 0 ½ is termed the "repulsive energy" which determines the dispersion of the energy band.…”