Electronic binding energy and thermal relaxation of Li and LiNa atomic alloying clusters

Abstract

We examined the effects of atomic hetero- and under-coordination on the relaxation of the interatomic bonding and electronic binding energy of Li and LiNa cluster alloying using a combination of the bond-order-length-strength correlation and density functional theory calculations. We found that bond nature alteration by heterocoordination, bond relaxation by thermal excitation and atomic coordination contribute intrinsically to the core-level energy shifts with resolution of the binding energy at the atomic sites of terrace edges, facets, and bulk of the LiNa alloy nanoclusters. Our strategies may simplify the complexity of core electron binding energies in analyzing the experimental data of the irregularly coordinating atoms.

Abnormal Deviation of Temperature–Resistivity Correlation for Nanostructured Delafossite CuCrO2 Due to Local Reconfiguration

“…Such electron rearrangement tendency is plausibly consistent with the XPS measurement results in which the spectral peaks of both the metals are subjected to a slight negative shift. Meanwhile, the length of major bonds is observed to be increased, which is also compatible with the BOLS–BC notation and consistent with the previous reports. , …”

“…Meanwhile, the length of major bonds is observed to be increased, which is also compatible with the BOLS−BC notation and consistent with the previous reports. 39,40 In addition to the spectra modification, the bonding energy modulation is also confirmed to be responsible for modulating the temperature dependence of CuCrO 2 resistivity. By comparing the differential charge density diagrams in the panel of Figure 4c,d, a Coulomb blockade effect can be clearly observed in the vicinity of the oxygen vacancies.…”

Bond relaxation and electronic properties of two-dimensional Sb/MoSe2 and Sb/MoTe2 van der Waals heterostructures

“…3,  V cry ® may become deeper ( > 1 for a potential well formation) or shallower ( < 1 for a potential barrier formation) than the corresponding V ® (r) of the specific constituent. 23 Eq. 4 describes the relationship between electronic binding energy and deformation charge density, and Eq.…”

Bond states, moiré patterns, and bandgap modulation of two-dimensional BN/SiC van der Waals heterostructures

“…27 The potential function g V cry (r i ) may become deeper (g 4 1 for potential well formation) or shallower (g o 1 for potential barrier formation) than the corresponding V cry (r B ) of the specific constituent. 28…”