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

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F22%3A00552226" target="_blank" >RIV/61388963:_____/22:00552226 - isvavai.cz</a>
Alternative codes found
RIV/61989100:27740/22:10249000
Result on the web
<a href="https://doi.org/10.1039/D1CC05737E" target="_blank" >https://doi.org/10.1039/D1CC05737E</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/D1CC05737E" target="_blank" >10.1039/D1CC05737E</a>

Result language
angličtina
Original language name
P-Doped graphene–C60 nanocomposite: a donor–acceptor complex with a P–C dative bond
Original language description
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.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10402 - Inorganic and nuclear chemistry

Project
<a href="/en/project/GX19-27454X" target="_blank" >GX19-27454X: Control of electronic properties of metal-containing molecules through their noncovalent interactions with solvents, ligands and 2D nanosystems</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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