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Energy landscapes of planar colloidal clusters.

Morgan JW, Wales DJ - Nanoscale (2014)

Bottom Line: The short-ranged potential is found to favour close-packed structures, with the potential energy primarily controlled by the number of nearest neighbour contacts.In the case of quasi-degeneracy the free energy global minimum may differ from the potential energy global minimum.This difference is due to symmetry effects, which result in a higher entropy for structures with lower symmetry.

View Article: PubMed Central - PubMed

Affiliation: University Chemical Laboratories, Lensfield Road, Cambridge CB2 1EW, UK.

ABSTRACT
A short-ranged pairwise Morse potential is used to model colloidal clusters with planar morphologies. Potential and free energy global minima as well as rearrangement paths, obtained by basin-hopping global optimisation and discrete path sampling, are characterised. The potential and free energy landscapes are visualised using disconnectivity graphs. The short-ranged potential is found to favour close-packed structures, with the potential energy primarily controlled by the number of nearest neighbour contacts. In the case of quasi-degeneracy the free energy global minimum may differ from the potential energy global minimum. This difference is due to symmetry effects, which result in a higher entropy for structures with lower symmetry.

No MeSH data available.


Transition states VII and VIII, connecting different permutational isomers of minimum 1. These pathways do not correspond to a DSD process.
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fig4: Transition states VII and VIII, connecting different permutational isomers of minimum 1. These pathways do not correspond to a DSD process.

Mentions: Four more transition states were found, between permutational isomers of minimum 1, and between minimum 2 and minima 3 and 4, where the mechanism is different (Fig. 4). Transition states V, VI and VII represent the rotation of one particle about the central atom, while transition state VIII represents the concerted rotation of two particles about the central atom.


Energy landscapes of planar colloidal clusters.

Morgan JW, Wales DJ - Nanoscale (2014)

Transition states VII and VIII, connecting different permutational isomers of minimum 1. These pathways do not correspond to a DSD process.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4263186&req=5

fig4: Transition states VII and VIII, connecting different permutational isomers of minimum 1. These pathways do not correspond to a DSD process.
Mentions: Four more transition states were found, between permutational isomers of minimum 1, and between minimum 2 and minima 3 and 4, where the mechanism is different (Fig. 4). Transition states V, VI and VII represent the rotation of one particle about the central atom, while transition state VIII represents the concerted rotation of two particles about the central atom.

Bottom Line: The short-ranged potential is found to favour close-packed structures, with the potential energy primarily controlled by the number of nearest neighbour contacts.In the case of quasi-degeneracy the free energy global minimum may differ from the potential energy global minimum.This difference is due to symmetry effects, which result in a higher entropy for structures with lower symmetry.

View Article: PubMed Central - PubMed

Affiliation: University Chemical Laboratories, Lensfield Road, Cambridge CB2 1EW, UK.

ABSTRACT
A short-ranged pairwise Morse potential is used to model colloidal clusters with planar morphologies. Potential and free energy global minima as well as rearrangement paths, obtained by basin-hopping global optimisation and discrete path sampling, are characterised. The potential and free energy landscapes are visualised using disconnectivity graphs. The short-ranged potential is found to favour close-packed structures, with the potential energy primarily controlled by the number of nearest neighbour contacts. In the case of quasi-degeneracy the free energy global minimum may differ from the potential energy global minimum. This difference is due to symmetry effects, which result in a higher entropy for structures with lower symmetry.

No MeSH data available.