CO adsorption on Pt induced Ge nanowires

TL;DR

This study uses density functional theory to identify how CO molecules adsorb on Pt-induced Ge nanowires, explaining experimental observations and the interactions between adsorbed molecules.

Contribution

It provides the first detailed theoretical analysis of CO adsorption sites on Pt-induced Ge nanowires, correlating with experimental STM images.

Findings

CO prefers to adsorb on Pt atoms between Ge nanowire dimers

Adsorption pushes nanowire dimers outward, affecting nearby sites

Explains long-range repulsive interactions between CO molecules

Abstract

Using density functional theory, we investigate the possible adsorption sites of CO molecules on the recently discovered Pt induced Ge nanowires on Ge(001). Calculated STM images are compared to experimental STM images to identify the experimentally observed adsorption sites. The CO molecules are found to adsorb preferably onto the Pt atoms between the Ge nanowire dimer segments. This adsorption site places the CO in between two nanowire dimers, pushing them outward, blocking the nearest equivalent adsorption sites. This explains the observed long-range repulsive interaction between CO molecules on these Pt induced nanowires.