Table 1 Ligand binding energies (BE) and the average M-L and M-Co bond length in the fully ligated metal clusters (Co5MS8L6+).

From: Gas-phase fragmentation of single heteroatom-incorporated Co5MS8(PEt3)6+ (M = Mn, Fe, Co, Ni) nanoclusters

Cluster

BE (eV)

M-L (Å)

Co5MS8L6+

M-Co (Å)

Co5MS8L6+

M-Co (Å)

Co5MS8L5+

Co5MnS8L6+

1.53

2.33

2.73

2.75

Co5FeS8L6+

1.13

2.26

2.74

2.58

Co6S8L6+

1.65

2.16

2.81

2.64

Co5NiS8L6+

1.74

2.18

2.84

2.69

  1. The last column represents the average M-Co bond length in the fragment cation with the first ligand detached (Co5MS8L5+) for M = Mn, Fe, Co, and Ni (the ligand BE is calculated using Eq. (i), provided in the Theoretical methods section).
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