Premium
Theoretical Investigation of Binary and Ternary Metal Clusters derived from [Y 10 M] n— Zintl Ions
Author(s) -
Schrodt Claudia,
Weigend Florian,
Ahlrichs Reinhart
Publication year - 2002
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/1521-3749(200211)628:11<2478::aid-zaac2478>3.0.co;2-2
Subject(s) - crystallography , chemistry , ternary operation , metal , zintl phase , crystal structure , organic chemistry , computer science , programming language
The pseudo element concept is applied to isolated Zintl anions [Y 10 M] n— , where M is Ni or Zn, and Y is a third group element, which is replaced by a fourth group element X. The aim of the theoretical study is to identify stable binary metal atom clusters and to test the robustness of the Zintl concept. DFT and RIMP2 methods are employed for this purpose. All low‐energy isomers of [X 10 M] m+ show structures known from corresponding Zintl anions. A partial replacement of only six third group elements, however, may lead to different low‐energy topologies. The cohesive energy of the clusters X 10 Ni (X = Si, Ge, Sn, Pb) is significantly higher than that of the bare X 10 species, binding energy of the Ni atom amounts to about 5 eV.