电负性概念的发展与功能无机新材料的设计研究

Development of Electronegativity Concept and Design of Novel Functional Inorganic Materials

电负性概念1932年由著名化学家L.Pauling提出并首次定量标度,它表示"分子中的原子将电子吸引向自身的能力".作为化学领域里非常重要的原子参数,电负性为人们提供了一种简便而有效的方法预测化学键的性质,进而预测分子和晶体的各种物理化学性质.80年来,电负性概念不断发展,出现了离子电负性、键电负性、基团电负性等概念,这些概念的提出丰富和发展了电负性理论,并使电负性概念成为材料研究的有效工具.随着新材料的迅速发展,电负性方法和模型被广泛应用于预测材料的组成和结构,以及定量计算材料的各种物理性质,如功函数、肖特基势垒高度、带隙、弹性模量、硬度等,对于人们设计和发展新颖的功能无机材料具有重要的应用价值.

The concept of electronegativity（EN） was initially proposed and scaled by Pauling in 1932,which describes ＂the power of an atom in a molecule to attract electrons to itself＂.As one of the most important parameters in chemistry,EN provides a simple and effective method to predict the nature of chemical bonds,and further to predict various physical properties of molecules and crystals.For about eighty years,the concept of EN has been well developed,with such concepts as ionic EN,bond EN and group EN emerging.These concepts enriched and extended EN theory,and rendered EN an effective tool in the field of materials research.With the rapid development of new materials,EN methods and models have been widely used to predict the composition and structure of materials,and also quantitatively calculate various physical properties of materials such as work function,Schottky barrier height,band gap,elastic modulus,and hardness,thus enabling us to design and develop novel functional inorganic materials.