Trimetallic deltahedral Zintl ions [Sn9−m−nGemBin](4−n)− for n = 1–4 and m = 0–(9 − n): a theoretical survey with prediction and rationalization of the possible structures
Literature Information
Alvaro Muñoz-Castro, Slavi C. Sevov
The recent discovery of trimetallic deltahedral Zintl ions based on Sn, Ge, and Bi revealed the possibility to obtain such clusters with a variety of different Sn/Ge/Bi ratios. Although only the dimer [(BiSn6Ge2)–(Ge2Sn6Bi)]4− was structurally characterized, a number of other nine-atom clusters with various stoichiometries were detected by electrospray mass spectrometry. The lack of structural data for the latter persuaded us to use relativistic density functional calculations in order to determine and rationalize theoretically the most stable structure conformation of each cluster and the positional preferences for the different atoms in the series [Sn9−m−nGemBin](4−n)− where n = 1–4 and m = 0–(9 − n). The analysis revealed strong dependence of the cluster geometry on the cluster stoichiometry and revealed sites with significantly different charge distribution. In addition, we introduce a parameter ϕ based on certain angles in order to rationalize the obtained structures as monocapped square antiprisms (C4v), tricapped trigonal prisms (D3h), or intermediates (C2v).
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










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