August 20 2002

Gold nanosphere with 1409 atoms at different temperature

The gold nanosphere with pure fcc structure was carved out from a bulk. It went through constant temperature MD for 100000 steps before undergoing constant energy MD for 1000000 steps. During equilibirating, 1000 configurations were saved and went through density box statistics to evaluate the averaged density of atoms.

The edge length of density box is 2.8 angstrom and the threshold of filled box is 0.5. The format of box data file is:

X Y Z Probability

The atoms on the scheme of filled box correspond to the filled box.

1. 800K: box data

One of the configurations:
Scheme of filled box: (1096 filled box)
Bond order parameters:

2. 760K: box data

One of the configurations:
Scheme of filled box: (1086 filled box)
Bond order parameters:

3. 720K: box data

One of the configurations:
Scheme of filled box: (1070 filled box)
Bond order parameters:

4. 680K: box data

One of the configurations:
Scheme of filled box: (1059 filled box)
Bond order parameters:

5. 640K: box data

One of the configurations:
Scheme of filled box: (1064 filled box)
Bond order parameters:

6. 600K: box data

One of the configurations:
Scheme of filled box: (1063 filled box)
Bond order parameters: