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Database |
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Molybdenum Nanoclusters:
Table of Global Minima obtained using Finnis-Sinclair potential
Global minima for Molybdenum nanoclusters (3-100 atoms) interacting with
the Finnis-Sinclair potential [1][1] Finnis, M.W. and Sinclair, J.E. Phil. Mag. A 50 45-55 (1984).
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 |
-10.2420467773 |
|
52 |
C2v |
-298.0617632817 |
|
|
|
|
4 |
Td |
-15.9417546949 |
|
53 |
Cs |
-304.1583727756 |
|
|
|
|
5 |
D3h |
-21.2689302610 |
|
54 |
C5 |
-310.2880262039 |
|
|
|
|
6 |
Oh |
-26.9326790824 |
|
55 |
D5 |
-316.7777530321 |
|
|
|
|
7 |
D5h |
-32.3998705531 |
|
56 |
C1 |
-322.7792943252 |
|
|
|
|
8 |
D2d |
-37.6496543167 |
|
57 |
C1 |
-328.6162506123 |
|
|
|
|
9 |
C2v |
-43.2006612139 |
|
58 |
C3v |
-334.8989239839 |
|
|
|
|
10 |
C3v |
-48.8357507567 |
|
59 |
Oh |
-341.8420182797 |
|
|
|
|
11 |
C2v |
-54.4316955578 |
|
60 |
C4v |
-347.9380189992 |
|
|
|
|
12 |
C5v |
-60.5402138825 |
|
61 |
D4h |
-354.0344803437 |
|
|
|
|
13 |
Ih |
-67.3508424130 |
|
62 |
C2v |
-360.1163632629 |
|
|
|
|
14 |
C3v |
-72.2110417073 |
|
63 |
D4h |
-366.1959047370 |
|
|
|
|
15 |
C2v |
-77.9127129977 |
|
64 |
C4v |
-372.2588598883 |
|
|
|
|
16 |
Cs |
-83.5011893112 |
|
65 |
C2v |
-378.4261416190 |
|
|
|
|
17 |
C2 |
-89.0986899200 |
|
66 |
Cs |
-384.5188851483 |
|
|
|
|
18 |
C1 |
-94.9327325399 |
|
67 |
C2v |
-390.6050880921 |
|
|
|
|
19 |
D5h |
-101.5032921063 |
|
68 |
Cs |
-396.6707949884 |
|
|
|
|
20 |
D3 |
-107.1044375862 |
|
69 |
C2v |
-402.7311680768 |
|
|
|
|
21 |
Cs |
-112.5541771456 |
|
70 |
C2v |
-408.8689381142 |
|
|
|
|
22 |
C1 |
-118.3101175434 |
|
71 |
Cs |
-415.2517201675 |
|
|
|
|
23 |
D3h |
-124.5934673377 |
|
72 |
Cs |
-421.3437950849 |
|
|
|
|
24 |
C2 |
-130.2209230156 |
|
73 |
Cs |
-427.4313103011 |
|
|
|
|
25 |
C1 |
-136.1956660443 |
|
74 |
C1 |
-433.5060436595 |
|
|
|
|
26 |
S4 |
-141.9871659656 |
|
75 |
C1 |
-439.4197932305 |
|
|
|
|
27 |
C1 |
-147.7880232189 |
|
76 |
Cs |
-445.7938753069 |
|
|
|
|
28 |
C2 |
-154.0626533414 |
|
77 |
Cs |
-452.1587433686 |
|
|
|
|
29 |
C2 |
-159.8506106324 |
|
78 |
D3d |
-459.0871979325 |
|
|
|
|
30 |
Cs |
-165.7578724471 |
|
79 |
Cs |
-465.1754668168 |
|
|
|
|
31 |
C3 |
-171.5226454718 |
|
80 |
C2h |
-471.2638437995 |
|
|
|
|
32 |
C1 |
-177.6757246644 |
|
81 |
C1 |
-477.3390567241 |
|
|
|
|
33 |
C1 |
-183.5321815928 |
|
82 |
C2h |
-483.4126542571 |
|
|
|
|
34 |
C1 |
-189.4791599721 |
|
83 |
Cs |
-489.4727585955 |
|
|
|
|
35 |
D3 |
-195.5506997792 |
|
84 |
C1 |
-495.8485448423 |
|
|
|
|
36 |
C1 |
-201.4745280401 |
|
85 |
C1 |
-501.9444681844 |
|
|
|
|
37 |
Cs |
-207.4519350360 |
|
86 |
C2 |
-508.5038042467 |
|
|
|
|
38 |
Cs |
-213.3554860644 |
|
87 |
C1 |
-514.5874253032 |
|
|
|
|
39 |
D5 |
-219.7214658136 |
|
88 |
D4h |
-521.0626364214 |
|
|
|
|
40 |
Cs |
-225.5886771533 |
|
89 |
C4v |
-527.1383070913 |
|
|
|
|
41 |
C1 |
-231.3499122616 |
|
90 |
C2 |
-532.7899433214 |
|
|
|
|
42 |
C2 |
-237.4372977456 |
|
91 |
C2v |
-539.6870502592 |
|
|
|
|
43 |
C1 |
-243.4378142003 |
|
92 |
Cs |
-545.7727783906 |
|
|
|
|
44 |
C1 |
-249.4252056979 |
|
93 |
Cs |
-552.3211612329 |
|
|
|
|
45 |
C1 |
-255.5648356645 |
|
94 |
Cs |
-558.4063475800 |
|
|
|
|
46 |
C1 |
-261.7120952956 |
|
95 |
C2v |
-564.9507785235 |
|
|
|
|
47 |
Cs |
-267.6870570289 |
|
96 |
Cs |
-571.0342195253 |
|
|
|
|
48 |
C3 |
-273.8980759267 |
|
97 |
C1 |
-577.1080642746 |
|
|
|
|
49 |
Cs |
-279.7230344416 |
|
98 |
Cs |
-583.1814427905 |
|
|
|
|
50 |
Cs |
-285.6822123920 |
|
99 |
C2v |
-589.2403331008 |
|
|
|
|
51 |
C2 |
-291.6493147028 |
|
100 |
D2d |
-596.1516505245 |
|
|
|
|
|
|
|
|
|
|
|
|
|
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