探索"荣誉过渡金属"的使用,以推动平面超协调性地球金属的边界
Xin-Bo Liu1, William Tiznado2, Li-Juan Cui1
1Institute of Atomic and Molecular Physics, Jilin University, Changchun 130023, China.
Journal of the American Chemical Society
|June 6, 2024
概括
研究人员探索了更重的土金属的平面超协调原子,实现了创纪录的协调数量. 这些"荣誉过渡金属"使得具有d轨道共价结合的新二维结构.
科学领域:
- * 固体化学和材料科学
- * 计算化学和理论材料设计
背景情况:
- * 平面超坐标原子 (phA) 超过6个是罕见的,特别是在缺乏d轨道的主要组元素中.
- 过渡金属是高协调数的主要焦点,达到十二度协调.
- 更重的土金属 (Ae),具有可访问的d轨道,为探索新的phA系统提供了独特的机会.
研究的目的:
- * 调查较重的土金属 (Ca,Sr,Ba) 在形成平面超协调结构方面的潜力.
- * 在二维系统中突破已知的协调数的极限.
- * 设计和识别基于主要组的新型平面高坐标原子 (phA).
主要方法:
- * 180个候选结构的计算选,其中包括碳环和土金属中心.
- *对拟议集群进行系统的结构检查和稳定性评估.
- * 化学结合分析以了解d轨道在结合中的作用.
主要成果:
- * 确定了10个稳定的星团,其中具有平面高协调土金属 (phAe) 作为最低能量配置.
- *发现了前所未有的平面协调数:十二度,三度,四度和五度的协调.
- 证实土金属d轨道在与周围环形成共价键中的关键作用.
结论:
- *较重的土金属可以作为平面高坐标中心,扩大范围超出过渡金属.
- * 这些元素的d轨道是通过共价相互作用实现高协调数的关键.
- 这项研究为二维材料的协调数设定了新的基准,并为新的化学结合开辟了道路.
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