论文标题
晶体固体中的元粘合：它如何崩溃？
Metavalent bonding in crystalline solids: how does it collapse?
论文作者
论文摘要
化学键是化学中最强大但有争议的概念之一，可以解释固体的性质趋势。最近，已经在几个较高的葡萄干剂中鉴定出了一种新型的化学键合，其特征是独特的性质投资组合，非常规键断裂和相邻原子之间约一个电子的共享。除了共价，离子和金属粘结外，元键是一种基本的粘结类型，这提出了一个相关问题，如果元元和共价键之间存在明确定义的过渡。对于三种不同的伪二进制线，即gete1-XSEX，SB2TE3（1-X）SE3X和BI2-2XSB2XSE3，突然下降了几种特性，包括光学介电常数，天生有效电荷，一旦观察到了一次关键的SE SE或SB浓度。这一发现提供了蓝图，以探索元粘合物对相变材料和热电学中使用的有吸引力特性的影响。
The chemical bond is one of the most powerful, yet controversial concepts in chemistry, explaining property trends in solids. Recently, a novel type of chemical bonding has been identified in several higher chalcogenides, characterized by a unique property portfolio, unconventional bond breaking and sharing of about one electron between adjacent atoms. Metavalent bonding is a fundamental type of bonding besides covalent, ionic and metallic bonding, raising the pertinent question, if there is a well-defined transition between metavalent and covalent bonding. For three different pseudo-binary lines, namely GeTe1-xSex, Sb2Te3(1-x)Se3x and Bi2-2xSb2xSe3, a sudden drop in several properties, including the optical dielectric constant, the Born effective charge, the electrical conductivity as well as the bond breaking is observed once a critical Se or Sb concentration is reached. This finding provides a blueprint to explore the impact of metavalent bonding on attractive properties utilized in phase change materials and thermoelectrics.
