Supporting Information of:

Application of a Parallel Genetic

Algorithm to the global optimisation of
medium-sized Au-Pd sub-nanometre
clusters
Heider A. Hussein, Ilker Demiroglu, and Roy L. Johnston
May 2017

Tables S1-S5 contain energies, structures and point group symmetries for
all studied clusters. Tables S6-S9 contain Excess Energies ∆, Binding Energies
Eb , and the second difference in energy ∆2 E for the studied clusters. Figure S1
shows the HOMO-LUMO gap versus numbers of Pd atom for all clusters. Fig-
ures S2-S9 display the relative energies for all symmetry inequivalent homotops
of mono-substituted clusters.

Table S1:The energies, structures, and point groups for AuN and PdN
clusters, N= 11-18.
Composition E / eV Structure Point Group
Au11 -24.9726 Planar C1
Au12 -28.0699 planar D3h
Au13 -30.3331 Planar C1
Au14 -33.1629 Flattened cage C2v
Au15 -35.6779 Planar C2v
Au16 -38.4264 Flattened cage C2v
Au17 -41.3671 Hollow-cage C2v
Au18 -44.5597 Hollow-cage D4d
Pd11 -41.0965 Distorted hexagonal bilayer (HBL) C2
Pd12 -45.4116 Buckled mono-planar (BMP) C1
Pd13 -49.7966 Icosahedral fragment C2
Pd14 -54.1211 Distorted hexagonal bilayer (HBL) C2
Pd15 -58.6606 Buckled biplanar (BBP) C2v
Pd16 -63.1540 Bicapped truncated decahedron (tDh) C2v
Pd17 -67.6222 Spherical filled cage C2v
Pd18 -72.0061 Spherical filled cage C2v

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 Table S2: The energies, struc-
tures, and point groups for all compositions of Aum Pdn clusters, (m+n)= 11-13.
Composition E / eV Structure Point Group
Au1 Pd10 -39.8871 Icosahedral (Ih) fragment C3v
Au2 Pd9 -38.5121 Bilayer-like C1
Au3 Pd8 -37.2091 Hexagonal close-packed (hcp) Cs
Au4 Pd7 -36.1693 Hexagonal close-packed (hcp) Cs
Au5 Pd6 -34.6213 Hexagonal close-packed (hcp) C2v
Au6 Pd5 -33.1024 Icosahedral (Ih) fragment Cs
Au7 Pd4 -31.7215 Icosahedral (Ih) fragment C3v
Au8 Pd3 -30.1383 Icosahedral (Ih) fragment Cs
Au9 Pd2 -28.3030 Hexagonal bilayer (HBL) fragment C2
Au10 Pd1 -26.9442 Planar C1
Au1 Pd11 -44.1393 Icosahedral (Ih) fragment C1
Au2 Pd10 -42.8671 Icosahedral (Ih) fragment Cs
Au3 Pd9 -41.5485 Fcc-like C1
Au4 Pd8 -40.2130 Fcc-like Cs
Au5 Pd7 -38.9973 Fcc-like C2
Au6 Pd6 -37.6259 Fcc-like C1
Au7 Pd5 -36.1487 Fcc-like C2
Au8 Pd4 -34.3432 Incomplete fcc-like D3d
Au9 Pd3 -32.7873 Incomplete fcc-like C3v
Au10 Pd2 -31.0987 Incomplete fcc-like D3d
Au11 Pd1 -29.1113 Non-compact 3D C2v
Au1 Pd12 -48.5333 Icosahedral based fragment C1
Au2 Pd11 -47.2484 Icosahedral based fragment C1
Au3 Pd10 -45.9154 Icosahedral based fragment C1
Au4 Pd9 -44.6182 Fcc-like Cs
Au5 Pd8 -43.1107 Fcc-like incomplete octahedron C1
Au6 Pd7 -41.8230 Fcc-like incomplete octahedron Cs
Au7 Pd6 -40.1881 3-layer hcp Cs
Au8 Pd5 -38.7905 Fcc-like incomplete octahedron Cs
Au9 Pd4 -37.1355 Fcc-like incomplete octahedron Cs
Au10 Pd3 -35.7262 Fcc-like incomplete octahedron C3v
Au11 Pd2 -33.6461 Fcc-like C1
Au12 Pd1 -31.9417 Flattened cage C1

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 Table S3: The energies, struc-
tures, and point groups for all compositions of Aum Pdn clusters, (m+n)= 14-15.
Composition E / eV Structure Point Group
Au1 Pd13 -52.8938 Incomplete M19 double icosahedron C1
Au2 Pd12 -51.5189 Distorted hexagonal bilayer (HBL) C1
Au3 Pd11 -50.3511 Icosahedral based fragment C1
Au4 Pd10 -48.7817 Fcc-fragment-like Cs
Au5 Pd9 -47.4217 Icosahedral based fragment C1
Au6 Pd8 -45.8357 Fcc-fragment-like Cs
Au7 Pd7 -44.4632 Distorted hexagonal bilayer (HBL) Cs
Au8 Pd6 -43.1616 Fcc-like complete octahedron Cs
Au9 Pd5 -41.5954 Fcc-like complete octahedron Cs
Au10 Pd4 -39.9046 Fcc-fragment-like C3v
Au11 Pd3 -38.2387 Flattened cage C1
Au12 Pd2 -36.5149 Flattened cage C1
Au13 Pd1 -34.4919 Flattened cage C1
Au1 Pd14 -57.3312 Buckled biplanar (BBP) Cs
Au2 Pd13 -55.9744 Buckled biplanar (BBP) C1
Au3 Pd12 -54.5825 Hexagonal close-packed (hcp) C1
Au4 Pd11 -52.9772 Distorted fcc-like C1
Au5 Pd10 -51.6720 Distorted fcc-like Cs
Au6 Pd9 -49.9539 Distorted fcc-like C1
Au7 Pd8 -48.6409 Fused cage-like C1
Au8 Pd7 -47.2713 Distorted hexagonal bilayer (HBL) Cs
Au9 Pd6 -45.8626 Distorted hexagonal bilayer (HBL) C1
Au10 Pd5 -44.2016 Distorted fcc-like C1
Au11 Pd4 -42.6470 Distorted fcc-like C1
Au12 Pd3 -40.9309 Distorted fcc-like C1
Au13 Pd2 -38.9792 Fused cage-like C1
Au14 Pd1 -37.4451 Flattened cage C1

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 Table S4: The energies, struc-
tures, and point groups for all compositions of Aum Pdn clusters, (m+n)= 16-17.
Composition E / eV Structure Point Group
Au1 Pd15 -61.7419 Bicapped truncated decahedron (tDh) Cs
Au2 Pd14 -60.2481 Hexagonal close-packed (hcp) Cs
Au3 Pd13 -58.7675 Hexagonal close-packed (hcp) C1
Au4 Pd12 -57.5697 Hexagonal close-packed (hcp) C1
Au5 Pd11 -55.8535 Hexagonal close-packed (hcp) C1
Au6 Pd10 -54.6186 Compact pentagonal bipyramid with icosahedral C1
Au7 Pd9 -52.9137 Compact pentagonal bipyramid with icosahedral C1
Au8 Pd8 -51.5359 Spherical-like cage C1
Au9 Pd7 -49.9264 Compact pentagonal bipyramid with icosahedral C1
Au10 Pd6 -48.1901 Compact pentagonal bipyramid with icosahedral C1
Au11 Pd5 -46.7666 Compact pentagonal bipyramid with icosahedral C1
Au12 Pd4 -45.2696 hcp-based fragment C1
Au13 Pd3 -43.6702 Spherical-like cage C1
Au14 Pd2 -41.9981 Bicapped 13-atom close packed layer C1
Au15 Pd1 -40.0203 Flattened cage C1
Au1 Pd16 -66.2220 hcp-based fragment C1
Au2 Pd15 -64.7300 Cage-like C1
Au3 Pd14 -63.3849 Cage-like C1
Au4 Pd13 -61.7151 Icosahedral based fragment C1
Au5 Pd12 -60.3245 Intermediate structure between Au4 Pd13 and Au6 Pd11 C1
Au6 Pd11 -58.9914 Capped hcp C1
Au7 Pd10 -57.4650 Mixture of Icosahedraon and octahedron C1
Au8 Pd9 -55.7808 Fused Icosahedral structures C1
Au9 Pd8 -54.3155 Fcc like C1
Au10 Pd7 -52.7544 Icosahedron based fragment C1
Au11 Pd6 -51.4095 hcp-based fragment C1
Au12 Pd5 -49.8011 hcp-based fragment C1
Au13 Pd4 -48.0055 hcp-based fragment C1
Au14 Pd3 -46.3950 Complex cage C1
Au15 Pd2 -44.5505 Complex cage C1
Au16 Pd1 -42.8786 Flattened cage C1

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Table S5: The energies, structures, and point groups for all compositions of
Aum Pdn clusters, (m+n)=18.
Composition E / eV Structure Point Group
Au1 Pd17 -70.6521 Tri-capped buckled biplanar (BBP) C1
Au2 Pd16 -69.0966 Filled spherical-like C1
Au3 Pd15 -67.8241 Icosahedraon based fragment C1
Au4 Pd14 -66.3788 Icosahedraon based fragment C1
Au5 Pd13 -64.7440 Capped fused hexagonal bipyramid C1
Au6 Pd12 -63.3306 Fused icosahedra structures C1
Au7 Pd11 -61.9163 Fused hexagonal bipyramid and pentagonal bipyramid (heart-like) C1
Au8 Pd10 -60.3633 Filled spherical-like C1
Au9 Pd9 -58.7193 Filled spherical-like C1
Au10 Pd8 -57.2446 Fused tri-capped buckled biplanar (BBP) C1
Au11 Pd7 -55.8940 Fused hexagonal bipyramid structures (shell-like) C1
Au12 Pd6 -54.2270 Filled spherical-like C1
Au13 Pd5 -52.5806 Filled spherical-like C1
Au14 Pd4 -51.2879 Fused icosahedra fragments (spherical-like cage) C1
Au15 Pd3 -49.0812 Crown-like Cs
Au16 Pd2 -47.5646 Filled spherical-like C1
Au17 Pd1 -45.7039 Flattened cage C1

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Table S6: Excess Energy ∆, Binding Energy Eb and the second difference in
energy ∆2 E for 11-18 atoms.
Cluster Excess Energy/eV Second difference in energy/eV Binding Energy/eV
Pd11 0.0000 -0.0319 2.2638
Au1 Pd10 -0.0233 0.0275 2.2708
Au2 Pd9 -0.0315 — 2.2628
Au3 Pd8 -0.0566 — 2.2715
Au4 Pd7 -0.0850 — 2.2837
Au5 Pd6 -0.0776 — 2.2599
Au6 Pd5 -0.0727 — 2.2388
Au7 Pd4 -0.0805 — 2.2302
Au8 Pd3 -0.0698 — 2.2033
Au9 Pd2 -0.0362 — 2.1534
Au10 Pd1 -0.0459 0.7407 2.1468
Au11 0.0000 -0.5858 2.0845
Pd12 0.0000 -0.0698 2.3120
Au1 Pd11 -0.0143 -0.1418 2.3132
Au2 Pd10 -0.0288 — 2.3144
Au3 Pd9 -0.0393 — 2.3118
Au4 Pd8 -0.0484 — 2.3077
Au5 Pd7 -0.0676 — 2.3136
Au6 Pd6 -0.0737 — 2.3065
Au7 Pd5 -0.07109 — 2.2906
Au8 Pd4 -0.0410 — 2.2474
Au9 Pd3 -0.0318 — 2.2249
Au10 Pd2 -0.0115 — 2.1914
Au11 Pd1 0.0336 -0.6634 2.1330
Au12 0.0000 0.8339 2.1535
Pd13 0.0000 0.0605 2.3582
Au1 Pd12 -0.0179 0.0335 2.3600
Au2 Pd11 -0.0343 — 2.3602
Au3 Pd10 -0.0469 — 2.3566
Au4 Pd9 -0.0623 — 2.3558
Au5 Pd8 -0.0615 — 2.3388
Au6 Pd7 -0.0776 — 2.3387
Au7 Pd6 -0.0670 — 2.3119
Au8 Pd5 -0.0747 — 2.3034
Au9 Pd4 -0.0625 — 2.2750
Au10 Pd3 -0.0693 — 2.2656
Au11 Pd2 -0.0245 — 2.2045
Au12 Pd1 -0.0085 0.2801 2.1724
Au13 0.0000 -0.5665 2.1476

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Table S7: Excess Energy ∆, Binding Energy Eb and the second difference in
energy ∆2 E for 11-18 atoms.
Cluster Excess Energy/eV Second difference in energy/eV Binding Energy/eV
Pd14 0.0000 -0.2151 2.3935
Au1 Pd13 -0.0192 -0.0724 2.3978
Au2 Pd12 -0.0279 — 2.3915
Au3 Pd11 -0.0515 — 2.3999
Au4 Pd10 -0.0463 — 2.3797
Au5 Pd9 -0.0561 — 2.3745
Au6 Pd8 -0.0497 — 2.3531
Au7 Pd7 -0.0586 — 2.3470
Au8 Pd6 -0.0726 — 2.3459
Au9 Pd5 -0.0676 — 2.3259
Au10 Pd4 -0.0538 — 2.2970
Au11 Pd3 -0.0417 — 2.2699
Au12 Pd2 -0.0255 — 2.2387
Au13 Pd1 0.0119 -0.3545 2.1861
Au14 0.0000 0.3148 2.1831
Pd15 0.0000 0.0462 2.4384
Au1 Pd14 -0.0132 0.1322 2.4353
Au2 Pd13 -0.0252 — 2.4309
Au3 Pd12 -0.0345 — 2.4239
Au4 Pd11 -0.0296 — 2.4026
Au5 Pd10 -0.0448 — 2.4014
Au6 Pd9 -0.0324 — 2.3726
Au7 Pd8 -0.0470 — 2.3709
Au8 Pd7 -0.0578 — 2.3653
Au9 Pd6 -0.0661 — 2.3572
Au10 Pd5 -0.0575 — 2.3322
Au11 Pd4 -0.0560 — 2.3143
Au12 Pd3 -0.0437 — 2.2857
Au13 Pd2 -0.0157 — 2.2414
Au14 Pd1 -0.0124 0.5155 2.2216
Au15 0.0000 -0.2335 2.1928

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Table S8: Excess Energy ∆, Binding Energy Eb and the second difference in
energy ∆2 E for 11-18 atoms.
Cluster Excess Energy/eV Second difference in energy/eV Binding Energy/eV
Pd16 0.0000 0.0251 2.4749
Au1 Pd15 -0.0011 -0.2937 2.4599
Au2 Pd14 -0.0115 — 2.4541
Au3 Pd13 -0.0156 — 2.4419
Au4 Pd12 -0.0373 — 2.4475
Au5 Pd11 -0.0266 — 2.4206
Au6 Pd10 -0.0460 — 2.4239
Au7 Pd9 -0.0361 — 2.3977
Au8 Pd8 -0.0466 — 2.3920
Au9 Pd7 -0.0426 — 2.3718
Au10 Pd6 -0.0306 — 2.3437
Au11 Pd5 -0.0382 — 2.3352
Au12 Pd4 -0.0413 — 2.3220
Au13 Pd3 -0.0379 — 2.3025
Au14 Pd2 -0.0300 — 2.2784
Au15 Pd1 0.0116 -0.6054 2.2205
Au16 0.0000 -0.1920 2.2160
Pd17 0.0000 0.0842 2.5055
Au1 Pd16 -0.0084 0.2281 2.4988
Au2 Pd15 -0.0115 — 2.4867
Au3 Pd14 -0.0232 — 2.4833
Au4 Pd13 -0.0159 — 2.4608
Au5 Pd12 -0.0249 — 2.4546
Au6 Pd11 -0.0373 — 2.4519
Au7 Pd10 -0.0384 — 2.4378
Au8 Pd9 -0.0302 — 2.4144
Au9 Pd8 -0.0348 — 2.4039
Au10 Pd7 -0.0339 — 2.3877
Au11 Pd6 -0.0456 — 2.3843
Au12 Pd5 -0.0418 — 2.3654
Au13 Pd4 -0.0271 — 2.3354
Au14 Pd3 -0.0232 — 2.3164
Au15 Pd2 -0.0055 — 2.2836
Au16 Pd1 0.0076 0.2651 2.2551
Au17 0.0000 -0.2520 2.2477

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Table S9: Excess Energy ∆, Binding Energy Eb and the second difference in
energy ∆2 E for 11-18 atoms.
Cluster Excess Energy/eV Second difference in energy/eV Binding Energy/eV
Pd18 0.0000 — 2.5281
Au1 Pd17 -0.0059 — 2.5208
Au2 Pd16 -0.0077 — 2.5094
Au3 Pd15 -0.0218 — 2.5102
Au4 Pd14 -0.0262 — 2.5014
Au5 Pd13 -0.0201 — 2.4820
Au6 Pd12 -0.0262 — 2.4750
Au7 Pd11 -0.0324 — 2.4679
Au8 Pd10 -0.0308 — 2.4531
Au9 Pd9 -0.0242 — 2.4332
Au10 Pd8 -0.0270 — 2.4227
Au11 Pd7 -0.0367 — 2.4192
Au12 Pd6 -0.0288 — 2.3981
Au13 Pd5 -0.0220 — 2.3781
Au14 Pd4 -0.0349 — 2.3777
Au15 Pd3 0.0029 — 2.3266
Au16 Pd2 0.0024 — 2.3138
Au17 Pd1 0.0319 — 2.2712
Au18 0.0000 — 2.2898

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Figure (S1): HOMO-LUMO gap versus numbers of Pd atoms for N=11-18
(Au,Pd)N alloy clusters.

10
Figure (S2): The relative energies for all symmetry inequivalent homotops of
Au1 Pd10 and Au10 Pd1 clusters.

11
Figure (S3): The relative energies for all symmetry inequivalent homotops of
Au1 Pd11 and Au11 Pd1 clusters.

12
Figure (S4): The relative energies for all symmetry inequivalent homotops of
Au1 Pd12 and Au12 Pd1 clusters.

13
Figure (S5): The relative energies for all symmetry inequivalent homotops of
Au1 Pd13 and Au13 Pd1 clusters.

14
Figure (S6): The relative energies for all symmetry inequivalent homotops of
Au1 Pd14 and Au14 Pd1 clusters.

15
Figure (S7): The relative energies for all symmetry inequivalent homotops of
Au1 Pd15 and Au15 Pd1 clusters.

16
Figure (S8): The relative energies for all symmetry inequivalent homotops of
Au1 Pd16 and Au16 Pd1 clusters.

17
Figure (S9): The relative energies for all symmetry inequivalent homotops of
Au1 Pd17 and Au17 Pd1 clusters.

18