April 28 2004
Global bond order parameters of Mackay Icosahedra
Ideal Mackay Icosahedra have been constructed with the numbers of atoms listed
below (with a central atom).
| Number of layers |
1 |
2 |
3 |
4 |
5 |
6 |
7 |
8 |
9 |
10 |
11 |
| Number of atoms |
13 |
55 |
147 |
309 |
561 |
923 |
1415 |
2057 |
2869 |
3871 |
5083 |
The global bond order parameters have been computed for the Mackay
Icosahedra with and without the central atom.
With the central atom
Without the central atom
The shells of the Mackay icosahedron with 5083 atoms have been
distinguished out one by one. Their 2D bond order parameters have been
computed.
From the above we know that the 3D bond order parameters for icosahedra with
and without the central atom are almost the same when N>300. We conlude
the 3D bond order parameters for the bulk and the 2D bond order parameters
for the surface of Mackay icosahedra are:
| Geometry |
Q4 |
Q6 |
W4 |
W6 |
| Bulk |
0 |
0.199608 |
+/-0.159317 |
-0.169754 |
| Surface |
0 |
0.207289 |
+/-0.159317 |
0.169754 |