Phosphorene–Fullerene Nanostructures: A First-Principles Study

• Main Authors: Diego Cortes-Arriagada (9116246), Daniela E. Ortega (10641861)
• Format: Report
• Language: unknown
• Published: 2021
• Subjects: Aggregates and Assemblies; Alloys; Carbon-based Materials; Composites; Hybrid Organic-Inorganic Materials; Nanostructured Materials - Materials; Optical Materials; Photosensitizers; Thin Films; Materials Chemistry; Phosphorene; carbon; fullerene; C60; surface science; Hybrid Material; nanotechnology; quantum chemistry; DFT calculations; ALMO-EDA; EDA; graphene; nanostructures; NBO; AIM; adsorption energy; CM5 charges; charge transfer; alloys nanoparticles; storage; nanobuds; covalent; non-covalent; IGM; ORCA; Gaussian; MULTIWFN; sTD-DFT; Almo; Orca
• Online Access: https://doi.org/10.26434/chemrxiv.14410967.v2

Hybrid materials formed by carbon fullerenes and layered materials have emerged due to their advantages for several technological applications, and phosphorene arises as a promising two-dimensional semiconductor for C60 adsorption. However, the properties of phosphorenefullerene hybrids remain mainl...