Endohedral beryllium atoms in germanium clusters with eight and fewer vertices: how small can a cluster be and still encapsulate a central atom?

The Journal of Physical Chemistry. a
M M Uţă, R B King

Abstract

Structures of the beryllium-centered germanium clusters Be@Ge(n)(z) (n = 8, 7, 6; z = -4, -2, 0, +2) have been investigated by density functional theory to provide some insight regarding the smallest metal cluster that can encapsulate an interstitial atom. The lowest energy structures of the eight-vertex Be@Ge(8)(z) clusters (z = -4, -2, 0, +2) all have the Be atom at the center of a closed polyhedron, namely, a D(4d) square antiprism for Be@Ge(8)(4-), a D(2d) bisdisphenoid for Be@Ge(8)(2-), an ideal O(h) cube for Be@Ge(8), and a C(2v) distorted cube for Be@Ge(8)(2+). The Be-centered cubic structures predicted for Be@Ge(8) and Be@Ge(8)(2+) differ from the previously predicted lowest energy structures for the isoelectronic Ge(8)(2-) and Ge(8). This appears to be related to the larger internal volume of the cube relative to other closed eight-vertex polyhedra. The lowest energy structures for the smaller seven- and six-vertex clusters Be@Ge(n)(z) (n = 7, 6; z = -4, -2, 0, +2) no longer have the Be atom at the center of a closed Ge(n) polyhedron. Instead, either the Ge(n) polyhedron has opened up to provide a larger volume for the Be atom or the Be atom has migrated to the surface of the polyhedron. However, higher energy structur...Continue Reading

References

Jul 10, 2003·Angewandte Chemie·Michael RuckTilo Söhnel
Oct 29, 2004·Dalton Transactions : an International Journal of Inorganic Chemistry·R Bruce King
Feb 23, 2005·Chemical Communications : Chem Comm·Emren N EsenturkBryan Eichhorn
May 7, 2005·Dalton Transactions : an International Journal of Inorganic Chemistry·R B KingA Lupan
Jul 13, 2006·Journal of the American Chemical Society·Emren N EsenturkBryan Eichhorn
Feb 5, 2009·Angewandte Chemie·Jian-Qiang WangThomas F Fässler
Feb 7, 2009·Journal of the American Chemical Society·Binbin ZhouJose M Goicoechea

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Citations

Sep 13, 2012·Physical Chemistry Chemical Physics : PCCP·Fabrice AvaltroniClémence Corminboeuf
Sep 1, 2020·Chemical Reviews·Jijun ZhaoVijay Kumar

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