Tsunoyama Hironori, Akutsu Minoru, Koyasu Kiichirou, Nakajima Atsushi
Faculty of Science and Technology, Department of Chemistry, Keio University, 3-14-1 Hiyoshi, Kohoku-ku, Yokohama 223-8522, Japan.
J Phys Condens Matter. 2018 Dec 12;30(49):494004. doi: 10.1088/1361-648X/aaebde. Epub 2018 Nov 19.
Binary nanoclusters (NCs) exhibit strong potential as building blocks for tailor-made scientific materials based on the precise tuning of their electron countings and spin states along with the synergistic effects that originate from the constituent elements. Herein, we studied the electronic and geometric structures of transition metal (TM) doped aluminum (Al) AlX NCs (X = Sc and Ti), which are binary systems that extend from representative superatom [Formula: see text] anions. On the basis of the photoelectron spectroscopy (PES) and density functional theory (DFT) calculations, AlX anion and neutral structures are characterized as vertex-replaced icosahedron. The highly stable exohedral AlX icosahedron is described based on an electron counting rule derived from the coupling of Wade-Mingos' rule and the jellium model.
二元纳米团簇（NCs）作为定制科学材料的构建块具有巨大潜力，这是基于对其电子数和自旋态的精确调控以及源自组成元素的协同效应。在此，我们研究了过渡金属（TM）掺杂铝（Al）的AlX NCs（X = Sc和Ti）的电子和几何结构，它们是从代表性超原子[化学式：见原文]阴离子扩展而来的二元体系。基于光电子能谱（PES）和密度泛函理论（DFT）计算，AlX阴离子和中性结构被表征为顶点取代的二十面体。基于从Wade-Mingos规则和凝胶模型耦合推导出来的电子计数规则，描述了高度稳定的外表面AlX二十面体。
