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.

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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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