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

0552226 - ÚOCHB 2023 RIV GB eng J - Článek v odborném periodiku
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
Grant CEP: GA ČR(CZ) GX19-27454X
Institucionální podpora: RVO:61388963
Klíčová slova: phosphorus * nitrogen * functionalization
Obor OECD: Inorganic and nuclear chemistry
Impakt faktor: 4.9, rok: 2022
Způsob publikování: Omezený přístup
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.
Trvalý link: http://hdl.handle.net/11104/0327364