Theoretical Characterization of Cyclic Thiolated Copper, Silver, and Gold Clusters

• Density functional theory calculations are used to study structural, electronic, and vibrational properties of cyclic (MeSM)(x) clusters where MeS is methylthiolate and M is copper, silver, or gold. The clusters show a flexible bond motif where monocyclic rings, catenanes, and helix structures compete in energy. In the investigated series, the copper-sulfur bond is found to be the strongest metal-sulfur bond, followed by gold-sulfur and silver-sulfur. Analysis of the bond character reveals that Cu-S is the most polar bond, whereas Au-S is mainly of covalent type. Vibrational analysis shows characteristic metal-sulfur stretch vibrations for each noble metal.

Ämnesord

NATURVETENSKAP  -- Kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences (hsv//eng)

Nyckelord

protected au-25

complexes

nanotechnology

chemistry

crystal-structure

molecules

nanoparticles

self-assembled monolayers

attraction

au(111)

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art (ämneskategori)

ref (ämneskategori)