A combined experimental and theoretical study of 1,4-bis(phenylethynyl)-2,5-bis(ethoxy)benzene adsorption on Au(111)


A combined experimental and theoretical study of 1,4-bis(phenylethynyl)-2,5-bis(ethoxy)benzene adsorption on Au(111)

Lokamani, M.; Kelling, J.; Ohmann, R.; Meyer, J.; Kühne, T.; Cuniberti, G.; Wolf, J.; Huhn, T.; Zahn, P.; Moresco, F.; Gemming, S.

The electronic and geometrical structure of 1,4-bis(phenylethynyl)-2,5-bis(ethoxy)benzene
(PEEB) molecules adsorbed on a Au(111) surface is investigated by low temperature scanning tun-
neling microscopy (STM) and scanning tunneling spectroscopy (STS) in conjunction with density-
functional-based tight-binding (DFTB) simulations of the density of states and the interaction with
the substrate. Our density functional theory calculations indicate that the PEEB molecule is ph-
ysisorbed on the Au(111) substrate, with negligible distortion of the molecular geometry and charge
transfer between molecule and substrate.

Keywords: 1,4-bis(phenylethynyl)-2,5-bis(ethoxy)benzene; DFT; STM; Au(111)

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Publ.-Id: 32488