Please use this identifier to cite or link to this item: https://doi.org/10.1021/jp104034v
Title: Control of two-dimensional ordering of F16CuPc on Bi/Ag(111): Effect of interfacial interactions
Authors: Zhang, K.H.L.
Li, H.
Mao, H.
Huang, H. 
Ma, J.
Wee, A.T.S. 
Chen, W. 
Issue Date: 1-Jul-2010
Citation: Zhang, K.H.L., Li, H., Mao, H., Huang, H., Ma, J., Wee, A.T.S., Chen, W. (2010-07-01). Control of two-dimensional ordering of F16CuPc on Bi/Ag(111): Effect of interfacial interactions. Journal of Physical Chemistry C 114 (25) : 11234-11241. ScholarBank@NUS Repository. https://doi.org/10.1021/jp104034v
Abstract: In-situ low-temperature scanning tunneling microscopy, density functional theory (DFT) calculations, and molecular dynamics (MD) simulations have been used to systematically investigate the supramolecular assembly of copper hexadecafluorophthalocyanine (F16CuPc) on various Bi/Ag(111) surfaces, including metallic BiAg2 surface alloy, semimetal Bi-P × √3 overlayer and Bi(110) monolayer. We demonstrate that the molecular ordering of F16CuPc is strongly affected by the molecule-substrate interfacial interactions on different substrates and the intermolecular interactions. At the monolayer region (lst layer), F16CuPc molecules interact strongly with BiAg2 and form a quasi-hexagonal unit cell with two alternative "α" and "β" in-plane orientations to minimize the repulsive electrostatic forces between neighboring F16CuPc. In contrast, a highly ordered quadratic monolayer structure with the same in-plane orientation forms on both P × √3 overlayer and Bi(110) surface due to the relatively weak interfacial interactions. The molecular ordering in the second layer is largely governed by the delicate balance between the interlayer π-π interaction between the first two layers and the intermolecular interaction within the second layer. To reduce the electrostatic repulsion resulting from the fluorine atoms, the second layer F16CuPc adopts either a rotated or slipped geometry with respect to the first layer. It is also found that the second layer F16CuPc always adopts a 4-fold symmetry lattice regardless of the underlying substrates, consistent with our MD simulations. DFT calculations also demonstrate that for the second layer of F16CuPc molecules, the rotated geometry is the most favorable. © 2010 American Chemical Society.
Source Title: Journal of Physical Chemistry C
URI: http://scholarbank.nus.edu.sg/handle/10635/93365
ISSN: 19327447
DOI: 10.1021/jp104034v
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