Conceptual design of tetraazaporphyrin- and subtetraazaporphyrin-based functional nanocarbon materials: electronic structures, topologies, optical properties, and methane storage capacities

• Published in: Physical chemistry chemical physics : PCCP Vol. 18; no. 19; pp. 13503 - 13518
• Main Authors: Belosludov, Rodion V, Rhoda, Hannah M, Zhdanov, Ravil K, Belosludov, Vladimir R, Kawazoe, Yoshiyuki, Nemykin, Victor N
• Format: Journal Article
• Language: English
• Published: England 2016
• Subjects: Bridging; Carbon; Electronic structure; Mathematical analysis; Methane; Nanostructure; Optical properties; Topology

A large variety of conceptual three- and fourfold tetraazaporphyrin- and subtetraazaporphyrin-based functional 3D nanocage and nanobarrel structures have been proposed on the basis of in silico design. The designed structures differ in their sizes, topology, porosity, and conjugation properties. The...