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本文论述价键优选法作为一种新颖的理论方法在材料结构预测与物性研究中的应用,特别是在低维数纳米结构如团簇与纳米线研究中所展示的优势.价键优选法以原子几何构型和电子云(主要是由费米能级附近的分子轨道组成,即广义前线轨道)空间分布来合理决定纳米结构的稳定构型的选取.本文以硅团簇为例说明价键优选法的特点,以及锂、钠、铍、镁等金属团簇为例说明价键优选法在结构预测与材料物性随尺寸演化规律研究中的应用,以锂离子在MoS纳米线中的吸附为例说明价键优选法在储能材料离子传导研究中的应用,最后总结价键优选法的进一步发展方向.
In this paper, we discuss the application of valence bond optimization as a new theoretical method in material structure prediction and physical properties, especially in low-dimensional nanostructures such as clusters and nanowires. The valence bond optimization method uses atomic geometry Structure and electron cloud (mainly composed of molecular orbitals near the Fermi level, that is, generalized frontier orbital) to reasonably determine the selection of the stable configuration of the nanostructures.In this paper, silicon clusters as an example of the valence bond preferred method As well as the metal clusters of lithium, sodium, beryllium and magnesium as examples to illustrate the application of valence bond optimization in structure prediction and material properties with the evolution of size. Taking the adsorption of lithium ions in MoS nanowires as an example, Optimization method in the energy storage material ion conduction research, and finally summarize the further development of the key-value optimization method.