Strong Bonding of Single C60 Molecules to (1 × 2)-Pt(110): an STM/DFT Investigation. - Archive ouverte HAL Access content directly
Journal Articles Journal of Physical Chemistry C Year : 2007

Strong Bonding of Single C60 Molecules to (1 × 2)-Pt(110): an STM/DFT Investigation.

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Abstract

The interaction of single C60 molecules with the (1 × 2)-Pt(110) surface has been studied by scanning tunneling microscopy and density functional theory (DFT) calculations on slab models. Molecules are observed to be frozen at room temperature and are found to be almost exclusively in the same configuration. Extensive DFT calculations show that this configuration is the global energy minimum, suggesting that adsorbed molecules have enough rototranslational freedom to escape from the numerous local minima. The adsorption energy (3.81 eV) is the strongest ever found for C60, and it is roughly proportional to the number of the Pt and C atoms at contact distance. Analysis of DFT results shows that the surface−adsorbate interaction is covalent in nature. A minority fraction of C60 molecules appear to be adsorbed on surface defects. A careful investigation of their registry and height with respect to the regularly adsorbed units leads to an indirect structural characterization of the nanopits which act as their adsorption sites.

Dates and versions

hal-00476026 , version 1 (23-04-2010)

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M. Casarin, D. Forrer, T. Orzali, M. Petukhov, M. Sambi, et al.. Strong Bonding of Single C60 Molecules to (1 × 2)-Pt(110): an STM/DFT Investigation.. Journal of Physical Chemistry C, 2007, 111 (26), pp.9365-9373. ⟨10.1021/jp071783e⟩. ⟨hal-00476026⟩
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