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Theoretical Charact...
Theoretical Characterization of Cyclic Thiolated Copper, Silver, and Gold Clusters
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- Kacprzak, K. A. (författare)
- Jyväskylän Yliopisto,University of Jyväskylä
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- Lopez-Acevedo, O. (författare)
- Jyväskylän Yliopisto,University of Jyväskylä
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- Hakkinen, H. (författare)
- Jyväskylän Yliopisto,University of Jyväskylä
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- Grönbeck, Henrik, 1966 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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(creator_code:org_t)
- 2010-07-23
- 2010
- Engelska.
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Ingår i: Journal of Physical Chemistry C. - : American Chemical Society (ACS). - 1932-7447 .- 1932-7455. ; 114:32, s. 13571-13576
- Relaterad länk:
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http://dx.doi.org/10...
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https://doi.org/10.1...
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https://research.cha...
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Abstract
Ämnesord
Stäng
- 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)
Publikations- och innehållstyp
- art (ämneskategori)
- ref (ämneskategori)
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