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. Author manuscript; available in PMC: 2014 Mar 7.
Published in final edited form as: J Phys Chem Lett. 2013 Mar 6;4(6):975–981. doi: 10.1021/jz400111d

Figure 3.

Figure 3

(a) Calculated interatomic distances, and (b) radial atomic shell distances from the center of the theoretically optimized Au144(SH)60 cluster. The different atomic shells are labeled as follows: AuC1 – the 12-gold atom innermost shell; AuC2 – the next 42 gold atom shell (AuC1+ AuC2 constitute the 54-gold atom inner core, see Fig. 1). The AuC2 shell may be divided further into the inner 30-Au atom subshell, AuC2(30), and the outer 12-Au atom subshell AuC2(12); AuC3 – the 60- gold atom shell surrounding the inner core (see brown colored atoms in Fig. 1); Auad – the 30 gold atoms in the RS-Au-SR stapling units, and S1 – the 60 sulfur atoms in the stapling units. The interatomic distances in the upper panel (a) are distinguished as follows: (a): Auad-S1 (60 bonds), (b): AuC3-S1 (60 bonds), (c1): AuC2-AuC3 (shorter 60 bonds), (c2): AuC2-AuC3 (longer 120 bonds), (d): AuC1-AuC1 (30 bonds), (e): AuC1-AuC2 (12+30×2=72 bonds), (f):AuC3-AuC3 (triangles) (60 bonds), (g): AuC2-AuC2 (120 bonds), (h1): AuC3-AuC3 (shorter 60 bonds), (h2): AuC3-AuC3 (longer 60 bonds), (i): AuC3-AuC3 (pentagons) (60 bonds). In each category, bonds are sorted and numbered (bond index). For each bond index (vertical axis), a circle is drawn at its corresponding bond length value (horizontal axis). In the calculations of the interatomic distributions in (a), we consider only shorter-range distances; that is, distances in the range of nearest-neighbor, and sometime (for example c1, c2, and h1, h2) next-nearest neighbor, atom pairs. Further details about the interatomic distances shown in (a) can be found in the SI (section 3). Note the sharpness of the interatomic and shell radii distributions, reflecting the high degree of order and symmetry of the relaxed cluster.