ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
A self-consistent phonon (SCP) approximation is used to calculate the structural and dynamic properties of neon crystallites consisting of N=2–7, 13 atoms. It is shown that the large zero-point oscillations have a dramatic effect on the predicted properties which include the lattice parameters, thermal expansion, free energies, specific heats, entropy, excitation frequencies, and the rms fluctuations of the atoms about their equilibrium positions. These positions are determined by first performing Monte Carlo calculations and the resulting symmetry coordinates are then refined by relaxing them in the SCP calculation until the forces on each atom are zero and the free energy is minimized. The resulting structures are qualitatively identical to those predicted previously for classical rare gas clusters.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.450394
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