May 13 2003

Average shape from constant T MD

The icosahedral gold cluster with 2624 atoms was heated from 400K to 1075K with constant T MD for 5000000 steps at each temperature. Then further 1000000 steps were performed to collect 100 configurations, over which the average shape was calculated.

Coloring of the surface atoms for instantaneous configurations with larger local curvature

The same configurations as can be downloaded at previous page, but colored the surface atoms with larger local curvature. Download here.

Average shape

T	Average shape with larger-curvature coloring	Ellipsoids with 50 configurations	Ellipsoids with 100 configurations
400K
600K
700K
800K
900K
950K
1000K
1050K
1075K