First-principles study for the adsorption of segments of BPA-PC on alpha-Al2O3(0001)

TL;DR

This study uses density-functional theory with van der Waals corrections to analyze how segments of BPA-PC polymer adsorb onto alpha-Al2O3(0001), revealing the dominant role of vdW interactions and the importance of neighboring group interactions.

Contribution

It provides the first detailed DFT analysis of BPA-PC segments adsorbing on alumina, highlighting the significance of vdW forces and local interactions for accurate modeling.

Findings

Adsorption dominated by van der Waals interactions.

Nearest-neighbor group interactions are crucial for realistic modeling.

BPA-PC attaches via the carbonate group in the middle of the chain.

Abstract

We have studied the adsorption of bisphenol-A-polycarbonate (BPA-PC) on the alpha-Al2O3(0001) surface using density-functional theory (DFT) with van der Waals (vdW) corrections. The BPA-PC polymer can be divided into its chemical fragments which are phenylene, carbonate and isopropylidene groups. We have calculated the adsorption energy and geometry of the BPA-PC segments that consist of two to three adjacent groups of the polymer. Our DFT results show that the adsorption is dominated by the vdW interaction. It is also important to include the interaction of nearest-neighbor groups in order to provide a realistic environment for the adsorption of the polymer onto the surface. Our results also show that the BPA-PC molecule attaches to the alumina surface via the carbonate group located in the middle of the molecule chain.