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Structures of Small Tantalum Cluster Anions: Experiment and Theory.

Manuel KraftJesús R FloresWillem KlopperManfred M KappesDetlef Schooss
Published in: The journal of physical chemistry. A (2021)
We present a study of the structural evolution of tantalum cluster anions Tan-, 6 ≤ n ≤ 13 using a combination of trapped ion electron diffraction (TIED) experiments with a variety of electronic structure methods. A genetic algorithm has been employed to establish a set of likely structures for each cluster, their geometries and energetics have been studied by density functional theory (DFT), random phase approximation, and two-component (2C) DFT methods, which include spin-orbit coupling. We find octahedral structures for Ta6- and Ta8- as well as structures based on the pentagonal bipyramid (Ta7- and Ta9-). Ta10--Ta12- are defective icosahedral structures and Ta13- is a distorted icosahedron. For most clusters, we find a good agreement between the theoretically predicted ground-state structures, especially those determined by the 2C method and the TIED results.
Keyphrases
  • density functional theory
  • high resolution
  • molecular dynamics
  • ionic liquid
  • machine learning
  • mass spectrometry
  • copy number
  • transition metal