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Quantitative evaluation of vertical ionization energy (VIE) of solute in solution is a challenge for modern computational chemistry. We derived the expression of VIE in solution and found that the nonequilibrium solvation free energy plays a key role. Using the novel nonequilibrium solvation theory developed by our group, we established the express...
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The authors have advised due to an error that occurred inadvertently at the time of figure assembly, the QD+C image in Figure 1E on page 1282 is incorrect.
The correct Figure 1 is as follows.
Figure 1 Optical property analysis and dynamic light scattering (DLS) o...
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Citations
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.
