S1
Supporting Information:
Chirality in Copper Nanoalloy Clusters Hadassah Elgavia, Christian Krekelerb, Robert Berger*b, and David Avnir*a a
Institute of Chemistry and the Lise Meitner Research Center for Quantum
Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904, Israel; and b
Clemens-Schoepf Institute, Technical University of Darmstadt, Darmstadt D-64287,
Germany
The binding energy (BE) of each of the clusters is given relative to the complete dissociation energy and is a measure of their stability. The BE is defined as:
where
is the number of atoms in the cluster
energy of the substituent
and
denotes the
.
The full results for the Cu11+ homotops, including both types of chirality measures (one of the geometric structure alone and the other taking the difference in atom types into account), are presented in Table 1 (results for the Cu9+ homotops are given in the article). The structures of all the resulting nanoalloys are presented in Figure 1 and Figure 2.
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Table 1: Values of the chirality and structural chirality measures of all nanoalloys obtained from the Cu11+ cluster. The replaced atom refers to the label of the position of the substituted atom in the pure metal cluster. Cluster
Replaced atoma
Chirality measure
Cu11+ NiCu10
1
3.01 3.00
Structural chirality measure 3.01 3.00
2
2.82
2.56
3
2.93
2.93
5
2.80
2.80
6
2.66
2.66
9
2.99
2.59
1 2
2.83 3.31
2.76 2.95
3
2.90
2.90
5
3.11
3.08
6 9
3.00 3.27
3.00 3.14
1
2.87
2.37
2
3.12
2.98
3
3.43
3.13
5
3.12
3.12
6
2.95
2.95
9
3.11
2.97
1 2
2.90 3.11
2.60 2.89
3
3.23
2.97
5
3.11
3.11
6
2.77
2.77
9
2.83
2.83
ZnCu10
AgCu10
AuCu10
a
+
+
The replaced atom refers to the position label of the substituted atom in the pure metal cluster.
S3 Ag Cu8+
AuCu8+
ZnCu8
NiCu8
CCM = 0.00 BE =47.23
CCM = 0.00 BE =48.43
CCM = 0.00 BE = 35.59
CCM = 0.00 BE = 44.37
CCM =3.87 BE =46.99
CCM = 3.42 BE =47.62
CCM = 1.89 BE =38.06
CCM = 4.19 BE =44.65
CCM =3.13 BE =46.94
CCM = 3.50 BE =47.62
CCM = 0.00 BE =38.48
CCM = 2.63 BE =44.95
CCM = 2.69 BE =47.34
CCM =2.69 BE =48.42
CCM = 3.50 BE =37.81
CCM = 2.54 BE =44.19
CCM = 0.00 BE =46.02
CCM = 0.00 BE =47.14
CCM = 1.60 BE =37.91
CCM = 0.00 BE =46.69
CCM = 0.00 BE = 46.85
CCM =0.00 BE = 48.05
CCM = 0.00 BE = 37.84
CCM = 0.00 BE = 44.94
1
2
3
4
5
6
Figure 1: All resulting structures from the Cu9+ cluster. Each column shows the homotops for each alloy. The rows denote the label of the homotop (i.e. which atom was substituted). For each one, the CCM and binding energy (BE) per atom (in kcal/mol) are given.
S4 AgCu10+
AuCu10+
NiCu10
ZnCu10
CCM=2.87 BE=46.63
CCM=2.90 BE=47.59
CCM=3.00 BE=46.63
CCM=2.83 BE=39.95
CCM=3.12 BE=46.88
CCM=3.11 BE=47.54
CCM=2.82 BE=46.02
CCM=3.31 BE=39.95
CCM=3.43 BE=47.17
CCM=3.23 BE=48.30
CCM=2.93 BE=45.43
CCM=2.90 BE=39.85
CCM=3.12 BE=47.30
CCM=3.11 BE=48.22
CCM=2.80 BE=45.34
CCM=3.11 BE=39.78
CCM=2.95 BE=47.42
CCM=2.77 BE=48.62
CCM=2.66 BE=45.30
CCM=3.00 BE=40.32
CCM=3.11 BE=47.37
CCM=2.83 BE=48.32
CCM=2.99 BE=45.39
CCM=3.27 BE=40.72
1
2
3
5
6
9
+
Figure 2: All resulting structures from the Cu11 cluster. Each column shows the homotops for each alloy. The
rows denote the label of the homotop (i.e. which atom was substituted). For each one, the CCM and binding energy (BE) per atom (in kcal/mol) are given
