HongWei Yang

Prediction of the Mixing Enthalpies of Binary Liquid Alloys By Molecular Interaction Volume Model

The mixing enthalpies of 23 binary liquid alloys are calculated by molecular interaction volume model (MIVM), which is a two-parameter model with the partial molar infinite dilute mixing enthalpies. The predicted values are in agreement with the experimental data and then indicate that the model is reliable and convenient.

The Density Functional Theory Investigation on the Structural, Relative Stable and Electronic Properties of Bimetallic PbnSbn (n = 2–12) Clusters

Recently, bimetallic clusters have attracted a great deal of attention from research community because clusters yield intriguing properties ranging from the molecular and the bulk materials, which have extensive applications in nanomaterials. Clusters with tailored properties are governed by cluster size, geometrical structures, and elemental composition. Motivated by that we systematically investigated the structural, relative stable, and electronic properties of PbnSbn (n = 2–12) clusters by means of density functional theory. In this paper, the ground state structures, average binding energies, fragmentation energies, HOMO–LUMO gaps, and density of states were theoretically calculated. The results demonstrate that the large clusters adopt distorted ellipsoid structures with no symmetry. The average binding energies tend to be stable when cluster size n ≥ 4. Pb5Sb5 and Pb9Sb9 clusters are more chemically stable compared with the neighboring PbnSbn clusters, which may serve as the cluster assembled materials. The density of states of PbnSbn (n = 2–12) clusters moving toward more negative energy levels with the growing cluster size n, which also becoming more nonlocalized as the clusters size n increasing.

Theoretical insights into the structural, relative stable, electronic, and gas sensing properties of PbnAun (n = 2–12) clusters: a DFT study

Recently, Au-based clusters have been provoking great interest due to their potential applications in nanotechnology. Herein, the structural, relative stable, electronic, and gas sensing properties of PbnAun (n = 2–12) clusters were systematically investigated using density functional theory together with scalar relativistic pseudopotential. The ground state structures, average binding energies, dissociation energies, second order energy differences, HOMO–LUMO gaps, and average Mulliken charges of PbnAun (n = 2–12) clusters were calculated. The results revealing that the PbnAun (n = 4, 6, and 8) clusters are more relatively stable than their neighboring clusters. Furthermore, charges are always transferred from the Pb atoms to Au atoms based on Mulliken charge analysis. Furthermore, through the investigations of CO or NO molecule adsorption onto PbnAun (n = 4, 6, and 8) clusters, it is found that CO or NO molecule can chemisorb on those clusters with high sensitivity, and the charges are transferred from PbnAun (n = 4, 6, and 8) clusters to the gas molecules. According to the analysis of the electric conductivity, PbnAun (n = 4, 6, and 8) clusters can be served as potential gas sensors in CO and NO molecules detection.