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

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.

References in corpus (8)

• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Van der Waals Density Functional for General Geometries
• A real-space grid implementation of the Projector Augmented Wave method
• Efficient implementation of a van der Waals density functional: Application to double-wall carbon nanotubes
• Polymers near Metal Surfaces: Selective Adsorption and Global Conformations
• Polymer adhesion: first-principles calculations of the adsorption of organic molecules onto Si surfaces
• Adsorption of benzene, phenol, propane and carbonic acid molecules on oxidized Al(111) and alpha-Al2O3(0001) surfaces: A first-principles study