Fuchs Thomas M, Gleditzsch Martin, Schäfer Rolf
Technische Universität Darmstadt, Eduard-Zintl-Institut für Anorganische und Physikalische Chemie, Alarich-Weiss-Straße 8, 64287 Darmstadt, Germany.
J Chem Phys. 2020 Oct 28;153(16):164308. doi: 10.1063/5.0027772.
A combined approach based on quantum-chemical calculations and molecular beam experiments demonstrates that in isolated nanoalloy clusters of type GdSn, a total number of N = 19 tin atoms can be arranged around a central gadolinium atom. While the formation of the first coordination shell is incomplete for clusters with less than 15 tin atoms, the second coordination sphere starts to form for cluster sizes of more than 20 tin atoms. The magnetic properties of the clusters reveal that the tin atoms not only provide a hollow cage for Gd but also are chemically bound to the central atom. The calculated spin densities imply that an electron transfer from Gd to the tin cage takes place, which is similar to what is observed for endohedral metallofullerenes. However, the measured electric dipole moments indicate that in contrast to metallofullerenes, the Gd atom is located close to the center of the tin cage.
一种基于量子化学计算和分子束实验的联合方法表明，在孤立的GdSn型纳米合金团簇中，总共19个锡原子可以围绕一个中心钆原子排列。对于锡原子少于15个的团簇，第一配位层的形成是不完整的，而对于锡原子超过20个的团簇尺寸，第二配位球开始形成。团簇的磁性表明，锡原子不仅为钆提供了一个空心笼，而且还与中心原子发生化学键合。计算得到的自旋密度表明发生了从钆到锡笼的电子转移，这与内嵌金属富勒烯的情况类似。然而，测量得到的电偶极矩表明，与金属富勒烯不同，钆原子位于锡笼的中心附近。
