The polarization of polycyclic aromatic hydrocarbons curved by pentagon incorporation : the role of the flexoelectric dipole

• Main Authors: Martin, Jacob W., Slavchov, Radomir I., Yapp, Edward K. Y., Akroyd, Jethro, Mosbach, Sebastian, Kraft, Markus
• Other Authors: School of Chemical and Biomedical Engineering
• Format: Article
• Language: English
• Published: 2019
• Subjects: Vector; Polyaromatic Hydrocarbon; DRNTU::Engineering::Chemical engineering
• Online Access: https://hdl.handle.net/10356/90093; http://hdl.handle.net/10220/48389
• Institution: Nanyang Technological University

Curvature in polyaromatic hydrocarbons (PAHs), due to pentagon inclusion, produces a dipole moment that contributes significantly to self-assembly processes and adsorption at the surface of carbon materials containing curved structures. This work presents electronic structure calculations of the dip...