Oger Esther, Kelting Rebecca, Weis Patrick, Lechtken Anne, Schooss Detlef, Crawford Nathan R M, Ahlrichs Reinhart, Kappes Manfred M
Institut für Physikalische Chemie, Universität Karlsruhe, Kaiserstr. 12, 76128 Karlsruhe, Germany.
J Chem Phys. 2009 Mar 28;130(12):124305. doi: 10.1063/1.3094320.
The structures and energetics of small tin cluster Sn(n)(-) anions up to n=15 were determined by a combination of density-functional theory and three different experimental methods: Ion mobility spectrometry, trapped ion electron diffraction, and collision induced dissociation. We find compact, quasispherical structures up to n=12. Sn(12)(-) is a slightly distorted hollow icosahedron while Sn(13)(-) to Sn(15)(-) have prolate structures, consisting of merged, hollow, in part incomplete, deltahedral subunits: Sn(13)(-) consists of a face-sharing pentagonal bipyramid and tricapped trigonal bipyramid, Sn(14)(-) comprises a face-sharing dicapped trigonal prism and capped square-antiprism, and Sn(15)(-) consists of two face-sharing tricapped trigonal prisms.
通过密度泛函理论与三种不同实验方法（离子迁移谱、捕获离子电子衍射和碰撞诱导解离）相结合，确定了n≤15的小锡团簇Sn(n)(-)阴离子的结构和能量。我们发现，n≤12时结构紧凑，呈准球形。Sn(12)(-)是一个稍有畸变的空心二十面体，而Sn(13)(-)至Sn(15)(-)具有长形结构，由合并的、空心的、部分不完整的三角面体亚基组成：Sn(13)(-)由一个共面的五角双锥和三帽三角双锥组成，Sn(14)(-)由一个共面的双帽三角棱柱和帽盖方反棱柱组成，Sn(15)(-)由两个共面的三帽三角棱柱组成。
