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.

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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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