Table 1 Curve fitting results of Au L3-edge FT-EXAFS for PdAu8-Mo6, PdAu8-PMo12, PtAu8-Mo6 and PtAu8-PMo12, and θE values for PdAu8-PMo12 and PtAu8-PMo12.

From: Counteranion-induced structural isomerization of phosphine-protected PdAu8 and PtAu8 clusters

Sample

Bond

CN

r

σ2

R-factor (%)

θE (K)

PdAu8-PMo12

Au–P

1.0 (2)

2.29 (4)

0.05 (4)

4.2

390 (90)

Au–Pd

1.0 (1)

2.63 (3)

0.05 (2)

 

210 (18)

Au–Au

2.0 (2)

2.80 (2)

0.06 (2)

 

126 (11)

PdAu8-Mo6

Au–P

1.1 (2)

2.30 (4)

0.05 (4)

2.5

Au–Pd

1.0 (2)

2.63 (3)

0.06 (3)

Au–Au

3.1 (2)

2.80 (3)

0.07 (2)

PtAu8-PMo12

Au–P

1.0 (2)

2.20 (3)

0.04 (4)

12.8

376 (52)

Au–Pt(Au)

1.0 (1)

2.66 (2)

0.03 (2)

218 (36)

Au–Au

2.0 (2)

2.79 (2)

0.06 (2)

127 (14)

PtAu8-Mo6

Au–P

1.0 (2)

2.20 (4)

0.05 (4)

10.9

Au–Pt(Au)

1.1 (1)

2.65 (2)

0.04 (2)

Au–Au

2.9 (2)

2.81 (3)

0.07 (2)

  1. CN coordination number, r bond distance, σ2 Debye–Waller factor.
  2. Numbers in parentheses represent uncertainties. The reliability factor (R-factor) is defined as:
  3. R-factor ={Σ[k3 χobs(k) − k3 χcal(k)]2 / Σ[k3 χobs (k)]2}1/2 where, χobs and χcal correspond to the observed and calculated data, respectively.