Supplementary Information for:

Structure and dynamics in liquid bismuth and Bin clusters:

A density functional study

J. Akola,1,2 N. Atodiresei,3 J. Kalikka,1,∗ J. Larrucea,4,† and R. O. Jones5,6,‡

1 Department of Physics, Tampere University of Technology, P.O. Box 692, FI-33101 Tampere,Finland2 COMP Centre of Excellence, Department of Applied Physics, Aalto University, FI-00076 Aalto,Finland3 Peter Grunberg Institut PGI-1 and Institut for Advanced Supercomputing IAS-1, Forschungszen-trum Julich, D-52425 Julich, Germany4 Nanoscience Center, Department of Physics, University of Jyvaskyla, P.O. Box 35, FI-40014University of Jyvaskyla, Finland5 Peter Grunberg Institut PGI-1 and JARA/HPC, Forschungszentrum Julich, D-52425 Julich,Germany6 German Research School for Simulation Sciences, FZ Julich, D-52425 Julich, Germany

The Supplementary Information provides additional results of the above simulations.

Figures SF1 to SF5 show structures for Bi3 to Bi14 not given in the main text. The

coordinates and relative energies of all structures are provided in the attached ASCII file

and are in a format that can be used as input for “jmol” and similar programs. Figure

SF6 shows the effective coordination number distributions at 573 K and 1023 K, and Fig.

SF7 the bond angle distribution at 1023 K as a function of cutoff distance.

∗Present address: ACTA Research Group, Singapore University of Technology and Design, 20 Dover Drive,

Singapore 138682†Present address: Abteilung Systeme, Deutsches Klimarechenzentrum, Bundesstraße 45a, D-20146 Hamburg,

Germany‡Electronic mail: r.jones@fz-juelich.de

3(a) 3(b)

3(c) 3(d)

4(a) 4(b)

4(c)

Figure 1: [Fig. SF1] Structures of Bi3, Bi4, Bi5.

5(c) 5(d)

6(c) 6(d)

6(e) 7(c)

Figure 2: [Fig. SF2] Structures of Bi5, Bi6, and Bi7.

9(c) 9(d)

9(e) 9(f)

9(g) 9(h)

Figure 3: [Fig. SF3] Structures of Bi9.

10(c) 10(d)

10(e) 10(f)

11(c) 11(d)

Figure 4: [Fig. SF4] Structures of Bi10 and Bi11.

12(c) 12(d)

12(e) 13(c)

13(d) 14(c)

14(d)

Figure 5: [Fig. SF5] Structures of Bi12, Bi13, and Bi14.

0

0.1

0.2

0.3

0.4

0.5

0.6

0.7

0.8

0.9

1

2 3 4 5 6 7 8 9 10

Nor

mal

ized

wei

ght

ECN

1023 K573 K

Figure 6: [Fig. SF6] Distributions of effective coordination numbers (ECN) for temperatures573 K (blue) and 1023 K (red).

Figure 7: [Fig. SF7] Bond angle distribution at 1023 K as a function of cutoff distance. Above:distribution for cutoffs of 3.5, 4.0, 4.5, and 5.0 A, below: color map for all cutoffs between 3.0and 5.0 A.