DOI: 10.1063/1.1604380. Locally preferred structure in simple atomic liquids

Locally preferred structure in simple atomic liquids

10.1063/1.1604380

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We propose a method to determine the locally preferred structure of model liquids. The latter is obtained numerically as the global minimum of the effective energy surface of clusters formed by small numbers of particles embedded in a liquidlike environment. The effective energy is the sum of the intracluster interaction potential and of an external field that describes the influence of the embedding bulk liquid at a mean-field level. Doing so we minimize the surface effects present in isolated clusters without introducing the full blown geometrical frustration present in bulk condensed phases. We find that the locally preferred structure of the Lennard-Jones liquid is an icosahedron, and that the liquidlike environment only slightly reduces the relative stability of the icosahedral cluster. The influence of the boundary conditions on the nature of the ground-state configuration of Lennard-Jones clusters is also discussed.

Bibliography

Mossa, S., & Tarjus, G. (2003). Locally preferred structure in simple atomic liquids. The Journal of Chemical Physics, 119(15), 8069â8074.

Authors 2

S. Mossa (first)
G. Tarjus (additional)

References 29 Referenced 45

{'key': '2024021014133508600_r1'}
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{'key': '2024021014133508600_r2b'}
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10.1103/PhysRevLett.89.195701 / Phys. Rev. Lett. (2002)
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{'key': '2024021014133508600_r18'}
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Dates

Type	When
Created	21 years, 10 months ago (Oct. 16, 2003, 6:20 p.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 10:34 a.m.)
Indexed	1 year, 1 month ago (July 2, 2024, 12:31 a.m.)
Issued	21 years, 10 months ago (Oct. 15, 2003)
Published	21 years, 10 months ago (Oct. 15, 2003)
Published Print	21 years, 10 months ago (Oct. 15, 2003)

Funders 0

None

BibTeX

@article{Mossa_2003, title={Locally preferred structure in simple atomic liquids}, volume={119}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1604380}, DOI={10.1063/1.1604380}, number={15}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Mossa, S. and Tarjus, G.}, year={2003}, month=oct, pages={8069–8074} }

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