DOI: 10.1063/1.455356. Structure of sulfur clusters using simulated annealing: S2 to S13

Structure of sulfur clusters using simulated annealing: S2 to S13

10.1063/1.455356

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The ground state geometries of sulfur clusters S2 to S13 have been calculated using a parameter-free density functional (DF) method, combined with molecular dynamics (MD) and simulated annealing techniques. The results are in good agreement with available experimental data, and should provide reliable predictions where detailed measurements are lacking (n=3,4,5,9). The bonding trends are discussed in detail. The MD-DF approach is particularly valuable in larger clusters, where there are many local energy minima with comparable energies.

Bibliography

Hohl, D., Jones, R. O., Car, R., & Parrinello, M. (1988). Structure of sulfur clusters using simulated annealing: S2 to S13. The Journal of Chemical Physics, 89(11), 6823â6835.

Authors 4

D. Hohl (first)
R. O. Jones (additional)
R. Car (additional)
M. Parrinello (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9:20 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 3:46 a.m.)
Indexed	1 week ago (Aug. 23, 2025, 9:35 p.m.)
Issued	36 years, 8 months ago (Dec. 1, 1988)
Published	36 years, 8 months ago (Dec. 1, 1988)
Published Print	36 years, 8 months ago (Dec. 1, 1988)

Funders 0

None

BibTeX

@article{Hohl_1988, title={Structure of sulfur clusters using simulated annealing: S2 to S13}, volume={89}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.455356}, DOI={10.1063/1.455356}, number={11}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Hohl, D. and Jones, R. O. and Car, R. and Parrinello, M.}, year={1988}, month=dec, pages={6823–6835} }

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