Society demands are accomplished through scientific and technologic development of advanced materials, among them, the viable implementation of renewable energy. To accomplish de deposition of atoms in specific regions of a surface can significantly improve developments in areas like catalysis, energy harvesting and device manufacture. Yet, it is still a great challenge for material scientists. The atomic layer deposition (ALD) process relays strongly in surface chemistry, providing an opportunity to limit growth to specific areas. One of the most studied approaches to accomplish selective ALD is to locally deactivate growth using self-assembled monolayers (SAMs). However, removal of the residual SAM is necessary for many applications, but it has not been well studied. In this context, the search for novel molecules which are capable of deactivating a specific surface in a stable way and are easily removable is a mayor interest in order to improve selective deposition techniques. A promising candidate type of molecules are long chain esters of carbohydrates such as sorbitan derived esters, which are commonly used as surfactants in foods and cosmetics and are commercially known as spans. The aim of this work is to study the adsorption of the molecule sorbitan monoacetate (SMA) as a model of head group of sorbitan derived surfactants on the Cu (111) and the Cu<sub>2</sub>O (111) surface based on the self-consistent periodic density functional theory (DFT) calculations. In our study we included the most stable conformations for adsorption. Every selected configuration was evaluated considering the nature as electron-donating of the functional groups in the molecule and electron-withdrawing sites in the surface. The comparison between arrangements revealed interactions of different nature between the molecule and the studied surfaces. In order to understand the character of this interactions we studied the charge transfer between the formed molecule-surface bonds and the non-covalent interactions (NCI).

Conformational dependent adsorption of sorbitan ester surfactant over copper and copper oxidized surfaces: A density functional theory study

ACS Spring 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.