Table 1.
Sample filename (k range) Δk3χ | Fit | Shell | Ras (Å) |
|
ΔE0 (eV) | f′a | BVSb | |
---|---|---|---|---|---|---|---|---|
CdNTK DNK0 (2–13 Å−1) Δk3χ=8.70 |
1 | Cd–S3 | 2.49 | 0.0054 | −11.97 | 0.129 | 1.81 | |
2 | Cd–S4 | 2.49 | 0.0071 | −10.51 | 0.112 | 2.42 | ||
3 | Cd–S3 | 2.51 | 0.0054 | −7.82 | 0.111 | 2.10 | ||
Cd–O1 | 2.26 | 0.0023 | ||||||
4 | Cd–S2 | 2.54 | 0.0035 | −4.74 | 0.111 | 1.76 | ||
Cd–O2 | 2.29 | 0.0028 | ||||||
CdNTK + TCEP DNKP (2–13 Å−1) Δk3χ=8.02 |
5 | Cd–S3 | 2.50 | 0.0048 | −8.00 | 0.093 | 1.77 | |
6 | Cd–S4 | 2.50 | 0.0065 | −8.34 | 0.085 | 2.36 | ||
7 | Cd–S3 | 2.51 | 0.0048 | −7.36 | 0.085 | 2.12 | ||
Cd–O1 | 2.24 | 0.0062 | ||||||
8 | Cd–S2 | 2.53 | 0.0032 | −3.50 | 0.087 | 1.79 | ||
Cd–O2 | 2.29 | 0.0045 | ||||||
9 | Cd–S3 | 2.51 | 0.0046 | −7.07 | 0.077 | 2.12 | ||
Cd–O1 | 2.24 | 0.0064 | ||||||
Cd–Cd | 3.66 | 0.0059 |
Shell is the chemical unit defined for the multiple scattering calculation. Subscripts denote the number of scatterers per metal-ion. Ras is the metal-scatterer distance. is a mean-square deviation in Ras. ΔE0 is the shift in E0 for the theoretical scattering functions.
BVS = Σexp[ro −Ras], B=0.37, r0(Cd(II)–S)=2.304, r0(Cd(II)–O)=1.904.57