P-Doped graphene–C60 nanocomposite: a donor–acceptor complex with a P–C dative bond

0552226 - ÚOCHB 2023 RIV GB eng J - Journal Article
Lo, Rabindranath - Manna, Debashree - Hobza, Pavel
P-Doped graphene–C60 nanocomposite: a donor–acceptor complex with a P–C dative bond.
Chemical Communications. Roč. 58, č. 7 (2022), s. 1045-1048. ISSN 1359-7345. E-ISSN 1364-548X
R&D Projects: GA ČR(CZ) GX19-27454X
Institutional support: RVO:61388963
Keywords : phosphorus * nitrogen * functionalization
OECD category: Inorganic and nuclear chemistry
Impact factor: 4.9, year: 2022
Method of publishing: Limited access
https://doi.org/10.1039/D1CC05737E

Phosphorous-doped graphene can form a covalent dative bond with the electron acceptor, C60 molecule. On the other hand, C60 on graphene and N-doped graphene surfaces can only form vdW complexes. State-of-the-art quantum-chemical techniques have been used to characterise the nature of the P–C dative bond. A considerable amount of charge transfer from the P–Gr surface to C60 has been observed. This complex formation may enable enhancement in the optical limiting response with potential application in energy harvesting. The stability of the P–C dative bond has been assessed using DFT-D molecular dynamics simulations at 300 K for 10 ps.
Permanent Link: http://hdl.handle.net/11104/0327364