Rings and chains in sulfur cluster anions S- to S9- : theory (simulated annealing) and experiment (photoelectron detachment)

Hunsicker, Stefan; Jones, Robert O.; Ganteför, Gerd

Rings and chains in sulfur cluster anions S- to S9- : theory (simulated annealing) and experiment (photoelectron detachment)

Files

JChemPhys102199515.pdf(300.39 KB)

Date

1995

Authors

Hunsicker, Stefan

Jones, Robert O.

Ganteför, Gerd

Publication type

Journal article

Published in

Journal of Chemical Physics ; 102 (1995), 15. - pp. 5917-5936

Abstract

Density functional calculations with simulated annealing have been performed for singly charged anions of sulfur clusters with up to nine atoms. The calculations predict the existence of two classes of structure: open (chain-like) and closed (ring-like), for which the vertical detachment energies (VDE) and the adiabatic electron affinities for transitions to states of the neutral clusters show pronounced differences. These calculations are complemented by photoelectron detachment measurements on sulfur cluster ions with up to 11 atoms using a pulsed arc cluster ion source (PACIS). The measurements provide unambiguous evidence for the existence of two types of isomers in both S₆^- and S₇^-. Although ring structures are generally energetically more stable than chain structures, the environment used to generate the larger clusters (n>~7) favors the formation of the latter. The measured VDE and vibration frequencies agree well with the calculated values.

Subject (DDC)

530 Physics

Keywords

Sulfur ions,anions,ion pairs,density functional method,annealing,simulation,structure factors,affinity,photoemission

Cite This

ISO 690

HUNSICKER, Stefan, Robert O. JONES, Gerd GANTEFÖR, 1995. Rings and chains in sulfur cluster anions S- to S9- : theory (simulated annealing) and experiment (photoelectron detachment). In: Journal of Chemical Physics. 102(15), pp. 5917-5936. Available under: doi: 10.1063/1.469326

BibTex

@article{Hunsicker1995Rings-5137,
  year={1995},
  doi={10.1063/1.469326},
  title={Rings and chains in sulfur cluster anions S- to S9- : theory (simulated annealing) and experiment (photoelectron detachment)},
  number={15},
  volume={102},
  journal={Journal of Chemical Physics},
  pages={5917--5936},
  author={Hunsicker, Stefan and Jones, Robert O. and Ganteför, Gerd}
}

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