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Title: Structural evolution of small ruthenium cluster anions

Abstract

The structures of ruthenium cluster anions have been investigated using a combination of trapped ion electron diffraction and density functional theory computations in the size range from eight to twenty atoms. In this size range, three different structural motifs are found: Ru{sub 8}{sup −}–Ru{sub 12}{sup −} have simple cubic structures, Ru{sub 13}{sup −}–Ru{sub 16}{sup −} form double layered hexagonal structures, and larger clusters form close packed motifs. For Ru{sub 17}{sup −}, we find hexagonal close packed stacking, whereas octahedral structures occur for Ru{sub 18}{sup −}–Ru{sub 20}{sup −}. Our calculations also predict simple cubic structures for the smaller clusters Ru{sub 4}{sup −}–Ru{sub 7}{sup −}, which were not accessible to electron diffraction measurements.

Authors:
 [1]; ;  [2]; ;  [1];  [3]
  1. Institut für Nanotechnologie, Karlsruher Institut für Technologie, Postfach 3640, 76021 Karlsruhe (Germany)
  2. Institute für Physikalische Chemie, Karlsruher Institut für Technologie, Kaiserstrasse 12, 76128 Karlsruhe (Germany)
  3. (Germany)
Publication Date:
OSTI Identifier:
22415841
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 2; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ANIONS; ATOMS; DENSITY FUNCTIONAL METHOD; ELECTRON DIFFRACTION; HCP LATTICES; ION PAIRS; RUTHENIUM; TRAPPING

Citation Formats

Waldt, Eugen, Hehn, Anna-Sophia, Ahlrichs, Reinhart, Kappes, Manfred M., Schooss, Detlef, E-mail: detlef.schooss@kit.edu, and Institute für Physikalische Chemie, Karlsruher Institut für Technologie, Kaiserstrasse 12, 76128 Karlsruhe. Structural evolution of small ruthenium cluster anions. United States: N. p., 2015. Web. doi:10.1063/1.4905267.
Waldt, Eugen, Hehn, Anna-Sophia, Ahlrichs, Reinhart, Kappes, Manfred M., Schooss, Detlef, E-mail: detlef.schooss@kit.edu, & Institute für Physikalische Chemie, Karlsruher Institut für Technologie, Kaiserstrasse 12, 76128 Karlsruhe. Structural evolution of small ruthenium cluster anions. United States. doi:10.1063/1.4905267.
Waldt, Eugen, Hehn, Anna-Sophia, Ahlrichs, Reinhart, Kappes, Manfred M., Schooss, Detlef, E-mail: detlef.schooss@kit.edu, and Institute für Physikalische Chemie, Karlsruher Institut für Technologie, Kaiserstrasse 12, 76128 Karlsruhe. Wed . "Structural evolution of small ruthenium cluster anions". United States. doi:10.1063/1.4905267.
@article{osti_22415841,
title = {Structural evolution of small ruthenium cluster anions},
author = {Waldt, Eugen and Hehn, Anna-Sophia and Ahlrichs, Reinhart and Kappes, Manfred M. and Schooss, Detlef, E-mail: detlef.schooss@kit.edu and Institute für Physikalische Chemie, Karlsruher Institut für Technologie, Kaiserstrasse 12, 76128 Karlsruhe},
abstractNote = {The structures of ruthenium cluster anions have been investigated using a combination of trapped ion electron diffraction and density functional theory computations in the size range from eight to twenty atoms. In this size range, three different structural motifs are found: Ru{sub 8}{sup −}–Ru{sub 12}{sup −} have simple cubic structures, Ru{sub 13}{sup −}–Ru{sub 16}{sup −} form double layered hexagonal structures, and larger clusters form close packed motifs. For Ru{sub 17}{sup −}, we find hexagonal close packed stacking, whereas octahedral structures occur for Ru{sub 18}{sup −}–Ru{sub 20}{sup −}. Our calculations also predict simple cubic structures for the smaller clusters Ru{sub 4}{sup −}–Ru{sub 7}{sup −}, which were not accessible to electron diffraction measurements.},
doi = {10.1063/1.4905267},
journal = {Journal of Chemical Physics},
number = 2,
volume = 142,
place = {United States},
year = {Wed Jan 14 00:00:00 EST 2015},
month = {Wed Jan 14 00:00:00 EST 2015}
}