December 06 2002

Results for 2624 atoms by cooling (Andersen thermostat)

Gold nanosphere with 2624 atoms went through Andersen thermostat MD consecutively from 1500K down to 100K for 5*10^6 steps (21 ns) each temperature level. The calculations are based on the last 10/12 portion of the Andersen thermostat simulation. Note the configuration of 1000K may not be well equilibrated and there is a possibility that it's stable as solid.

Caloric curve of potential energy

Specific heat

Average bond order parameters

Internal atoms

Surface atoms with nearest internal atoms

Surface atoms only

Curvature distributions

The histograms include 1000 bins.

300K

400K

500K

600K

700K

800K

900K

1000K

1500K

Flatness distribution

300K

400K

500K

600K

700K

800K

900K

1000K

1500K