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Liquid-liquid phase coexistence in gold clusters: 2D or not 2D?
Pekka Koskinen1, Hannu Häkkinen, Bernd Huber
1Fraunhofer-Institut für Werkstoffmechanik IWM, Wöhlerstrasse 11, 79108 Freiburg, Germany.
Physical Review Letters
|March 16, 2007
Summary
Gold cluster anions (AuN-) may form a unique planar liquid phase alongside a 3D liquid. Cooling can cause these clusters to solidify into unexpected dimensions, complicating experimental verification of their ground states.
Area of Science:
- Physical Chemistry
- Computational Nanoscience
- Materials Science
Background:
- Gold cluster anions (AuN-) are of interest for their unique electronic and structural properties.
- Understanding their thermodynamic behavior is crucial for predicting their stability and phase transitions.
Purpose of the Study:
- To investigate the thermodynamics of gold cluster anions (AuN-, N=11-14).
- To explore the potential existence of novel freestanding planar liquid phases in these systems.
Main Methods:
- Utilizing quantum molecular dynamics simulations.
- Analyzing the phase behavior and solidification pathways of gold cluster anions.
Main Results:
- Simulations suggest the coexistence of a freestanding planar liquid phase with a normal three-dimensional liquid for AuN-.
- Upon cooling, the entropy-favored 3D liquid clusters often supercool and solidify into an "incorrect" dimensionality.
Conclusions:
- The coexistence of planar and 3D liquid phases presents a novel thermodynamic behavior for gold cluster anions.
- Experimental validation of theoretically predicted ground states may be more complex due to unexpected solidification pathways.
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