Abstract
The low-energy structures of mixed Ar--Xe and Kr--Xe Lennard-Jones clusters are investigated using a newly developed parallel Monte Carlo minimization algorithm with specific exchange moves between particles or trajectories. Tests on the 13- and 19- atom clusters show a significant improvement over the conventional basin-hopping method, the average search length being reduced by more than one order of magnitude. The method is applied to the more difficult case of the 38-atom cluster, for which the homogeneous clusters have a truncated octahedral shape. It is found that alloys of dissimilar elements (Ar--Xe) favor polytetrahedral geometries over octahedra due to the reduced strain penalty. Conversely, octahedra are even more stable in Kr--Xe alloys than in Kr_38 or Xe_38, and they show a core-surface phase separation behavior. These trends are indeed also observed and further analysed on the 55-atom cluster. Finally, we correlate the relative stability of cubic structures in these clusters to the glassforming character of the bulk mixtures.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
