A det
ailed study of the S-Au bond in different S
and Au environments is presented. We find th
at the essenti
alfe
atures of the S-Au bond
are
alre
ady cont
ained in the simplest system, i.e., the S-Au dimer. A comp
arisonof S, SH,
and SCH
3 adsorption on Au(111) reve
als th
at function
aliz
ation of the S
atom with -H or -CH
3influences only the
adsorption geometry but not the ch
ar
acter of the S-Au bond. On the b
asis of c
alcul
ations
at
T = 0 K using
a c(4 × 2) supercell, which cont
ains four molecules, we
also conclude th
at no signific
antinter
action between
ad
jacent molecules
appe
ars
and, therefore, there is no tendency to dimerize or to formstructures energetic
ally more f
avor
able th
an the (
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