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Database |
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Iron Nanoclusters:
Table of Global Minima obtained using Finnis-Sinclair potential
Global minima for iron nanoclusters (3-100 atoms) interacting with
the Finnis-Sinclair potential [1] (using modified parameters in [2]).[1] Finnis, M.W. and Sinclair, J.E. Phil. Mag. A 50 45-55 (1984).
[2] Finnis, M.W. and Sinclair, J.E. Phil. Mag. A 53 161 (1986).
For each minimum the energy and point group are given.
The unit of energy is eV.
Click on a label to access the points file for the structure in Cartesian coordinates.
Click on a label of the point group to see the 3D structure of a cluster.
You may have to enable javascript for your browser.
Alternatively, click here to access a tgz file containing all the points.
These results have been partially reported in: Elliott, J.A., Shibuta, Y., Wales, D.J. "Global minima of transition metal
clusters described by Finnis-Sinclair potentials:
a comparison with semi-empirical molecular orbital theory", Phil. Mag., 89, 3311-3332 (2009).
N |
PG |
Energy / eV |
|
N |
PG |
Energy / eV |
|
|
|
3 |
D3h |
-5.3985387611 |
|
52 |
Cs |
-183.1520762531 |
|
|
|
|
4 |
Td |
-8.7232719986 |
|
53 |
Cs |
-187.0497014279 |
|
|
|
|
5 |
D3h |
-11.8598107342 |
|
54 |
D3h |
-190.9403347193 |
|
|
|
|
6 |
Oh |
-14.9990194141 |
|
55 |
Cs |
-194.6868055152 |
|
|
|
|
7 |
D5h |
-18.5492750503 |
|
56 |
Cs |
-198.7520031838 |
|
|
|
|
8 |
Cs |
-21.5182684415 |
|
57 |
Td |
-202.9373261264 |
|
|
|
|
9 |
C2v |
-25.0657621412 |
|
58 |
C3v |
-206.8058912719 |
|
|
|
|
10 |
C3v |
-28.5357458921 |
|
59 |
C2v |
-210.6375887495 |
|
|
|
|
11 |
C2v |
-31.9849002408 |
|
60 |
C3v |
-214.4278048006 |
|
|
|
|
12 |
C5v |
-35.8817999749 |
|
61 |
Td |
-218.1706708567 |
|
|
|
|
13 |
Ih |
-40.2984788294 |
|
62 |
Cs |
-221.5913501964 |
|
|
|
|
14 |
C3v |
-43.1772020213 |
|
63 |
Cs |
-225.3540809484 |
|
|
|
|
15 |
C2v |
-46.6375095204 |
|
64 |
C3v |
-229.0661661437 |
|
|
|
|
16 |
Cs |
-50.0239807486 |
|
65 |
C2v |
-232.5331273316 |
|
|
|
|
17 |
Cs |
-53.4553290337 |
|
66 |
Cs |
-236.2673351249 |
|
|
|
|
18 |
Cs |
-57.2366547629 |
|
67 |
C1 |
-240.0077603760 |
|
|
|
|
19 |
D5h |
-61.5615239187 |
|
68 |
Cs |
-243.8328793591 |
|
|
|
|
20 |
C2v |
-64.8385162724 |
|
69 |
Cs |
-247.5954014534 |
|
|
|
|
21 |
C1 |
-68.1871057531 |
|
70 |
Cs |
-251.3606180618 |
|
|
|
|
22 |
Cs |
-71.8589261968 |
|
71 |
Cs |
-255.1869720595 |
|
|
|
|
23 |
D3h |
-76.0972258361 |
|
72 |
Cs |
-259.0744778880 |
|
|
|
|
24 |
C2v |
-79.3414145003 |
|
73 |
C1 |
-262.9091537033 |
|
|
|
|
25 |
C2v |
-82.9401777754 |
|
74 |
Cs |
-266.6987191961 |
|
|
|
|
26 |
Td |
-87.0659502034 |
|
75 |
Cs |
-270.7741400783 |
|
|
|
|
27 |
C2v |
-90.5421844910 |
|
76 |
D6h |
-274.9961658643 |
|
|
|
|
28 |
Cs |
-93.9367498339 |
|
77 |
C6v |
-278.9273479571 |
|
|
|
|
29 |
D3h |
-97.9671258647 |
|
78 |
D6h |
-282.8276372514 |
|
|
|
|
30 |
C2v |
-101.4513175137 |
|
79 |
Cs |
-286.4929241135 |
|
|
|
|
31 |
Cs |
-104.9368965202 |
|
80 |
C2 |
-290.2862867297 |
|
|
|
|
32 |
C2v |
-108.8106218928 |
|
81 |
Cs |
-294.0312561859 |
|
|
|
|
33 |
Cs |
-112.2849487863 |
|
82 |
D3d |
-297.7575236300 |
|
|
|
|
34 |
D5h |
-116.0134899854 |
|
83 |
C2v |
-301.1932063696 |
|
|
|
|
35 |
C2 |
-119.5970557512 |
|
84 |
C2 |
-304.8719856665 |
|
|
|
|
36 |
Cs |
-123.1219082899 |
|
85 |
C2v |
-308.8762361017 |
|
|
|
|
37 |
Cs |
-126.8454045097 |
|
86 |
C1 |
-312.6006513052 |
|
|
|
|
38 |
D6h |
-130.9645182325 |
|
87 |
C1 |
-316.4759023549 |
|
|
|
|
39 |
C6v |
-134.8396931639 |
|
88 |
C1 |
-320.3161365948 |
|
|
|
|
40 |
D6h |
-138.5112226808 |
|
89 |
Cs |
-324.1196443605 |
|
|
|
|
41 |
Cs |
-141.8419782242 |
|
90 |
C1 |
-327.8503707653 |
|
|
|
|
42 |
Cs |
-145.5472841301 |
|
91 |
C1 |
-331.9072022873 |
|
|
|
|
43 |
Cs |
-149.4047280988 |
|
92 |
Cs |
-335.9034309081 |
|
|
|
|
44 |
C2v |
-153.1766869111 |
|
93 |
C2v |
-339.8314827847 |
|
|
|
|
45 |
Cs |
-156.6997288760 |
|
94 |
Cs |
-343.6435115333 |
|
|
|
|
46 |
Cs |
-160.3679298294 |
|
95 |
C1 |
-347.4377892827 |
|
|
|
|
47 |
Cs |
-164.1621231843 |
|
96 |
C1 |
-351.2027399452 |
|
|
|
|
48 |
C3v |
-168.1838802200 |
|
97 |
C1 |
-354.9919830214 |
|
|
|
|
49 |
Cs |
-171.8013745717 |
|
98 |
C1 |
-358.8031191667 |
|
|
|
|
50 |
C1 |
-175.4720023772 |
|
99 |
Cs |
-362.8384310220 |
|
|
|
|
51 |
Cs |
-179.2198728018 |
|
100 |
C1 |
-366.5806583336 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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