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Issue 20, 2011
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Electronic structure of pyridine-based SAMs on flat Au(111) surfaces: extended charge rearrangements and Fermi level pinning

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Abstract

Density functional theory calculations are used to investigate the electronic structure of pyridine-based self-assembled monolayers (SAMs) on an Au(111) surface. We find that, when using pyridine docking groups, the bonding-induced charge rearrangements are frequently found to extend well onto the molecular backbone. This is in contrast to previous observations for the chemisorption of other SAMs, e.g., organic thiolates on gold, and can be explained by a pinning of the lowest unoccupied states of the SAM at the metal Fermi-level. The details of the pinning process, especially the parts of the molecules most affected by the charge rearrangements, strongly depend on the length of the molecular backbone and the tail-group substituent. We also mention methodological shortcomings of conventional density functional theory that can impact the quantitative details regarding the circumstances under which pinning occurs and highlight a number of peculiarities associated with bond dipoles that arise from Fermi-level pinning.

Graphical abstract: Electronic structure of pyridine-based SAMs on flat Au(111) surfaces: extended charge rearrangements and Fermi level pinning

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Publication details

The article was received on 14 Oct 2010, accepted on 04 Mar 2011 and first published on 18 Apr 2011


Article type: Paper
DOI: 10.1039/C0CP02168G
Citation: Phys. Chem. Chem. Phys., 2011,13, 9747-9760
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    Electronic structure of pyridine-based SAMs on flat Au(111) surfaces: extended charge rearrangements and Fermi level pinning

    Z. Ma, F. Rissner, L. Wang, G. Heimel, Q. Li, Z. Shuai and E. Zojer, Phys. Chem. Chem. Phys., 2011, 13, 9747
    DOI: 10.1039/C0CP02168G

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