1. No category

Figure S1 – S2, Leng, et al, Journal of Chemical Physics
FIG. S1. The BDT-1 Au bond angle bending curves from the LDA, PBE0 and X3LYP
functionals.
FIG. S2. The BDT-1 Au bond angle torsion curves from the LDA, PBE0 and X3LYP functionals.
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Figure S3 – S4, Leng, et al, Journal of Chemical Physics
(a)
(b)
FIG. S3. The variations of atomic partial charges for BDT-1 Au complex versus the Au-S bond
lengths from the (a) LDA and (b) PBE0 functionals. X3LYP gives essentially the same results as
those given by PBE0. The shaded areas are regions where BDT molecules can explore in reality
at room temperature.
(a)
(b)
FIG. S4. The variations of atomic partial charges for BDT-1 Au complex versus the Au-S-C bond
angles from the (a) LDA and (b) PBE0 functionals. X3LYP gives essentially the same results as
those given by PBE0. The shaded areas are regions where BDT molecules can explore in reality
at room temperature.
2
Figure S5 – S6, Leng, et al, Journal of Chemical Physics
FIG. S5. The variations of atomic partial charges for BDT-1 Au complex versus the Au-S-C-C
bond torsion. Here we only show the charge variations from the LDA functional since PBE0 and
X3LYP give very similar results.
FIG. S6. The constraint barriers of BDT molecule along the Au-Au direction from the LDA,
PBE0 and X3LYP functionals.
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Figure S7 – S8, Leng, et al, Journal of Chemical Physics
(a)
(b)
FIG. S7. The variations of atomic partial charges for BDT-2 Au complex versus the X-S bond
lengths from the (a) LDA and (b) PBE0 functionals. X3LYP gives essentially the same results
as those given by PBE0. The shaded areas are regions where BDT molecules can explore in
reality at room temperature.
(a)
(b)
FIG. S8. The variations of atomic partial charges for BDT-2 Au complex versus the X-S-C bond
angles from the (a) LDA and (b) PBE0 functionals. X3LYP gives essentially the same results
as those given by PBE0. The shaded areas are regions where BDT molecules can explore in
reality at room temperature.
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Figure S9 – S10, Leng, et al, Journal of Chemical Physics
FIG. S9. The variations of atomic partial charges for BDT-2 Au complex versus the X-SC-C dihedral angles. Here we only show the charge variations from the LDA functional since
PBE0 and X3LYP give very similar results.
FIG. S10. The variations of atomic partial charges for BDT-2 Au complex versus the
thermal shifts of BDT molecule along the Au-Au direction. The shift range is between
R=1.44 Å (right above the Au-Au center) ~ 0.1 Å. The shaded area shows the distances
within which the BDT molecule may explore at room temperature. Only the LDA results
are shown since the PBE0 and X3LYP functionals predict almost the same results.
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