Exploring the bonding of large hydrocarbons on noble metals: Diindoperylene on Cu(111), Ag(111), and Au(111)

The role of van der Waals forces in water adsorption on metals.

The interaction of water molecules with metal surfaces is typically weak and as a result van der Waals (vdW) forces can be expected to be of importance. Here we account for the systematic poor treatment of vdW forces in most popular density functional theory exchange-correlation functionals by applying accurate non-local vdW density functionals. We have computed the adsorption of a variety of e...

PTCDA on Au(111), Ag(111) and Cu(111): Correlation of interface charge transfer to bonding distance

The electronic structure at the interfaces of 3,4,9,10-perylene tetracarboxylic dianhydride (PTCDA) and the metal surfaces Au(111), Ag(111) and Cu(111) was investigated using ultraviolet photoelectron spectroscopy (UPS). By combining these results with recent X-ray standing wave data from PTCDA on the same substrates clear correlation between the electronic properties and the interface geometry...

Understanding the adsorption of CuPc and ZnPc on noble metal surfaces by combining quantum-mechanical modelling and photoelectron spectroscopy.

Phthalocyanines are an important class of organic semiconductors and, thus, their interfaces with metals are both of fundamental and practical relevance. In the present contribution we provide a combined theoretical and experimental study, in which we show that state-of-the-art quantum-mechanical simulations are nowadays capable of treating most properties of such interfaces in a quantitatively...

N-Heterocyclic carbenes on close-packed coinage metal surfaces: bis-carbene metal adatom bonding scheme of monolayer films on Au, Ag and Cu† †Electronic supplementary information (ESI) available: Consecutive STM of single layer Cu(IMe)2 on Cu(111), atom density on the reconstructed Au(111), and further results from the DFT calculations. See DOI: 10.1039/c7sc03777e

Self-assembly of melem on Au(111) and Ag(111): the origin of two different hydrogen bonding configurations.

We studied the self-assembly of melem on the Au(111) and Ag(111) surfaces. By scanning tunneling microscopy imaging, we observed two different STM appearances of the melem molecule within the self-assembled nanostructure on Au(111), which resulted from the different intermolecular bonding configurations. Moreover, further DFT details including the intermolecular charge density difference and bo...