结构敏感功能材料的基础研究

结构敏感功能材料是其功能对原子的空间排列变化敏感的材料。通过对结构敏感功能材料的研究, 归纳和总结化合物的物理化学性质与原子的空间排列以及电子结构之间的内在规律, 结合物理化学性能测试和理论计算, 逐步推导出功能基元和数学关系式, 以形成功能基元理论, 为开发新型功能材料提供理论基础。本文以碳原子不同的空间排列形式而展现出显著差异的物理化学性质为引子, 阐述光学、电学和磁学性能对结构的敏感性, 并讨论理论计算在该学科中的应用。

Studies on the Structure-Sensitive Functional Materials

The structure-sensitive functional material is specialized in its properties that are remarkably sensitive to the variation of the spatial array of its constituent atoms. The fundamental studies on structure-sensitive functional materials will provide the necessary knowledge of developing novel functional materials by the way of understanding the relationship between physical properties and the electronic and geometric structures of the compounds, and will result in the specialized functional moieties and the mathematic rules which govern the behaviors of these moieties. The paper starts with the example of carbon atoms whose different spatial packing fashions result in notable changes of the bulk properties. The sensitivity of various optical, electric and magnetic properties to the geometric structures is further discussed in detail. Finally the theoretical power in this multidisciplinary field is discussed as well.