September 02 2003
Local bond order parameters of the 2624-atom gold nanorod
The xyz files colored by local bond order parameters can be downloaded
here. The description of the equilibrium heating
of the rod is on Sep. 19 2003. The values
of the bond order parameters are on the
bond order parameters page.
The thermal fluctuation has been quenched by the conjugate gradient method
for all configurations.
One snapshot of the sub-surface layer 2 at T=900K (equilibrium):
The description of the compressed file
The directories are:
-
900K -- The equilbrium configurations of the rod at 900K by the equilibrium
heating procedure.
-
heat -- The configurations of the continous heating procedure.
In each directory:
-
bop.xyz -- The configurations with atoms colored by their local 3D bond order
parameters.
List of colors:
| Color (Element) |
Structure |
Criterion |
| Golden (Au) |
fcc |
Q4 > 0.17 && W4 < -0.10 |
| Green (Cd) |
hcp |
Q4 < 0.13 && W4 > 0.07 |
| Gray (Ag) |
Others |
Other than the above |
-
The rod has been divided into 5 layers and interior. Each layer has been
colored by local 2D bond order parameters.
- H.xyz -- The surface layer.
- He.xyz -- Sub layer 1.
- Li.xyz -- Sub layer 2.
- Be.xyz -- Sub layer 3.
- B.xyz -- Sub layer 4.
List of colors:
| Color (Element) |
Structure |
Criterion |
| Golden(Au) |
fcc {111} |
0.7 < Q6 < 0.9 && -0.08 < W6 < -0.02 |
| Green (Cd) |
fcc {100} |
Q6 < 0.7 && W6 > -0.02 |
| Dark Red (Cu) |
fcc {110} |
Q6 > 0.9 && W6 < -0.08 |
| Gray (Ag) |
Others |
Other than the above |