Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 117, Issue 16, Pages 7506-7511Publisher
AMER INST PHYSICS
DOI: 10.1063/1.1501281
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Global minima of the Coulomb-stable clusters HenY3+ were calculated using a simulated annealing procedure based on state-of-the-art two-body potentials for the He-Y3+ and He-He pair interactions, and compared with subsequent density-functional theory (DFT). Both approaches yield very similar symmetries for the global minima up to a number of 12 helium atoms when occupation of the second helium shell becomes more favorable at the DFT level. In the simulated annealing two-body approach the second shell is occupied from atom 17 onwards. Both methods predict an exceptional stability for the icosahedral cluster He12Y3+. (C) 2002 American Institute of Physics.
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