Cobalt Nanoclusters: Table of Global Minima obtained using Gupta potential


Global minima for Cobalt nanoclusters (2-200) interacting with the Gupta potential. 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 reported in: L. Zhan, J. Z. Y. Chen, W.-K. Liu, and S. K. Lai, J. Chem. Phys. 122, 244707 (2005)

See below the table for some improved results for sizes 84, 95, 101, 113, 121, 122, 196, 107, 198 and 200.

N PG Energy / eV   N PG Energy / eV   N PG Energy / eV   N PG Energy / eV
2 Dinfh -3.15065179   52 C3v -190.1403866   102 C2v -388.0998555   152 Cs -591.4342513  
3 D3h -6.13875890   53 C2v -194.3327986   103 Cs -392.1510857   153 C3v -595.3992438  
4 Td -9.53815918   54 C5v -198.5240012   104 C2v -396.1596140   154 C2v -599.2114317  
5 D3h -12.80265501   55 Ih -202.7136225   105 C2 -399.9681259   155 Cs -603.2419487  
6 Oh -16.34438847   56 C3v -206.0150172   106 C1 -403.9771201   156 Cs -607.4238848  
7 D5h -19.72589196   57 Cs -209.5442434   107 Cs -408.1348622   157 C2v -611.6331535  
8 D2d -23.02759620   58 C3v -213.5703311   108 Cs -412.3059832   158 Cs -615.6036022  
9 C2v -26.51110143   59 C1 -217.2824524   109 C1 -416.3057218   159 C2v -619.5716762  
10 C3v -30.07287786   60 Cs -221.2802030   110 Cs -420.3045440   160 C1 -623.3105715  
11 C2v -33.61576383   61 C2v -225.2668703   111 Cs -424.2282150   161 C1 -627.3149921  
12 C5v -37.49841062   62 Cs -228.9027576   112 Cs -428.3068888   162 Cs -631.4892354  
13 Ih -41.81920702   63 C1 -232.8947610   113 Cs -432.4790340   163 Cs -635.6974681  
14 C3v -44.93586980   64 Cs -236.8781886   114 Cs -436.6473857   164 C1 -639.6651744  
15 C2v -48.52567444   65 C2 -240.5201760   115 C5v -440.8130358   165 Cs -643.6312979  
16 Cs -52.06297312   66 C1 -244.5103568   116 C5v -444.9823350   166 Cs -647.4269926  
17 C2 -55.60429192   67 C2 -248.4964196   117 C1 -448.6415848   167 Cs -651.4852810  
18 Cs -59.31543520   68 C1 -252.2877445   118 Cs -452.6837657   168 C3v -655.6716875  
19 D5h -63.55030713   69 C1 -256.3507509   119 Cs -456.7668376   169 C2 -659.7610012  
20 C2v -67.02968998   70 C5v -260.5151508   120 C1 -460.4312295   170 C2v -663.9368866  
21 C1 -70.52209797   71 C5 -264.6524350   121 C1 -464.5711039   171 Cs -668.0163456  
22 Cs -74.18441246   72 Cs -268.2437968   122 C1 -468.7835333   172 C5v -672.2252676  
23 D3h -78.29682896   73 Cs -272.2334494   123 Cs -472.9077116   173 C5v -676.4334607  
24 C2v -81.76435353   74 C5v -276.3986522   124 Cs -477.1200398   174 Cs -680.4455188  
25 C3 -85.47990015   75 D5h -280.6061534   125 Cs -481.1192842   175 Cs -684.4569924  
26 Td -89.36830977   76 Cs -284.2813802   126 Cs -484.8936404   176 Cs -688.4678220  
27 C2v -92.98960595   77 C2v -288.2933742   127 C2v -489.1059691   177 C5v -692.4785721  
28 T -96.92113165   78 C1 -291.9663639   128 Cs -493.2284031   178 C5v -696.4876286  
29 C3 -100.4998608   79 C2v -295.9790500   129 Cs -497.4405058   179 Cs -700.5051534  
30 Cs -104.1809983   80 C1 -299.7861918   130 Cs -501.5615395   180 Cs -704.7117734  
31 C3 -107.9263613   81 C2 -303.8053980   131 C2v -505.7734388   181 C1 -708.8456888  
32 D3 -111.9588267   82 C1 -307.8073682   132 C1 -509.4321859   182 Cs -713.0250346  
33 C1 -115.7226628   83 C2v -311.8078868   133 Cs -513.5564800   183 C2v -717.2330494  
34 Cs -119.4265968   84 C1 -315.5917003   134 C3v -517.7680506   184 Cs -721.0009837  
35 C2 -123.2227072   85 C1 -319.6053737   135 Cs -521.9794548   185 C1 -725.0514853  
36 Cs -127.2020270   86 C3 -323.7154810   136 Cs -526.1908129   186 C1 -729.1129869  
37 C1 -131.0021454   87 Cs -327.6080333   137 C3v -530.4021224   187 Cs -733.3760918  
38 Oh -135.2399864   88 Cs -331.8011735   138 C3v -534.5374680   188 Cs -737.5849134  
39 C5v -139.1262062   89 C3v -335.9802365   139 C2v -538.7473477   189 Cs -741.7933500  
40 Cs -142.8153124   90 Cs -339.9817382   140 C1 -542.9571615   190 D5h -746.1251704  
41 Cs -146.4701197   91 Cs -343.9809747   141 C5v -547.1669337   191 C5v -750.3333012  
42 Cs -150.3537320   92 Td -347.9778980   142 C1 -551.3764942   192 D5h -754.5413203  
43 Cs -154.3956285   93 C1 -351.7684938   143 C2v -555.5860117   193 C2v -758.3111302  
44 C1 -158.0644979   94 C1 -355.7718467   144 C3v -559.7954535   194 Cs -762.3625498  
45 Cs -162.0863246   95 C1 -359.7710265   145 C2v -564.0048189   195 C2v -766.3703440  
46 C2v -166.2913580   96 C1 -363.7165452   146 C5v -568.2141412   196 C2v -770.3240955  
47 C1 -169.9535267   97 C2v -367.7878938   147 Ih -572.4234175   197 Cs -774.3435029  
48 Cs -173.9503669   98 Cs -371.9770018   148 C1 -575.7201251   198 C2 -778.3467808  
49 C3v -178.1544651   99 C2v -376.1518497   149 Cs -579.4663803   199 C1 -782.4498541  
50 Cs -181.8220828   100 Cs -380.1500888   150 C3v -583.5955478   200 C1 -786.4906393  
51 C2v -185.9350749   101 C2v -384.1472457   151 C1 -587.4533875  

Some improved minima from Lai Xiangjing, Huang Wenqi and Ni Hanwen (School of Computer Science and Technology, Huazhong University of Science and Technology, China) for sizes 84, 95, 101, 113, 121, 122, 196, 107, 198, 200 are available in a zip file here .



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