Phosphorene–Fullerene Nanostructures: A First-Principles Study
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...
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ftsmithonian:oai:figshare.com:article/14410967 2023-05-15T17:54:01+02:00 Phosphorene–Fullerene Nanostructures: A First-Principles Study Diego Cortes-Arriagada (9116246) Daniela E. Ortega (10641861) 2021-04-15T07:50:25Z https://doi.org/10.26434/chemrxiv.14410967.v2 unknown https://figshare.com/articles/preprint/Phosphorene_Fullerene_Nanostructures_A_First-Principles_Study/14410967 doi:10.26434/chemrxiv.14410967.v2 CC BY 4.0 CC-BY 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 Text Preprint 2021 ftsmithonian https://doi.org/10.26434/chemrxiv.14410967.v2 2021-05-05T17:17:13Z 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 mainly unexplored. In this work, we employed density functional theory to obtain structures, adsorption energies, electronic/optical properties, binding (AIM, NBO), and energy decomposition analyses (ALMO-EDA) of nanostructures formed by phosphorene and fullerenes (C24 to C70). We find fullerenes form covalent and non-covalent complexes with phosphorene depending on the molecular size, showing remarkable stability even in solution. Two classes of covalent complexes arise by cycloaddition-like reactions: the first class, where short-range effects (charge-transfer and polarization) determines the stability; and the second one, where short-range effects decay to avoid steric repulsion, and balanced longrange forces (electrostatics and dispersion) favors the stability. Otherwise, high-size fullerenes (C50 to C70) only form non-covalent complexes due to strong repulsion at shorter intermolecular distances and lack of dissociation barriers. In terms of electronic properties, fullerenes act as mild p-dopants for phosphorene, increasing its polar character and ability to acquire induced dipole moments (polarizability). Also, small energy-bandgap fullerenes (<0.8 eV) largely increase the phosphorene metallic character. We also note fullerenes retain their donor/acceptor properties upon adsorption, acting as active sites for orbital-controlled interactions and maximizing the phosphorene light absorbance at the UV-Vis region. Finally, we strongly believe our study will inspire future experimental/theoretical studies focused on phosphorene-fullerene uses for storage, anode materials, sensing, phosphorene bandgap engineering, and optoelectronics. Report Orca Unknown Almo ENVELOPE(15.306,15.306,66.954,66.954) |
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ftsmithonian |
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topic |
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 |
spellingShingle |
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 Diego Cortes-Arriagada (9116246) Daniela E. Ortega (10641861) Phosphorene–Fullerene Nanostructures: A First-Principles Study |
topic_facet |
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 |
description |
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 mainly unexplored. In this work, we employed density functional theory to obtain structures, adsorption energies, electronic/optical properties, binding (AIM, NBO), and energy decomposition analyses (ALMO-EDA) of nanostructures formed by phosphorene and fullerenes (C24 to C70). We find fullerenes form covalent and non-covalent complexes with phosphorene depending on the molecular size, showing remarkable stability even in solution. Two classes of covalent complexes arise by cycloaddition-like reactions: the first class, where short-range effects (charge-transfer and polarization) determines the stability; and the second one, where short-range effects decay to avoid steric repulsion, and balanced longrange forces (electrostatics and dispersion) favors the stability. Otherwise, high-size fullerenes (C50 to C70) only form non-covalent complexes due to strong repulsion at shorter intermolecular distances and lack of dissociation barriers. In terms of electronic properties, fullerenes act as mild p-dopants for phosphorene, increasing its polar character and ability to acquire induced dipole moments (polarizability). Also, small energy-bandgap fullerenes (<0.8 eV) largely increase the phosphorene metallic character. We also note fullerenes retain their donor/acceptor properties upon adsorption, acting as active sites for orbital-controlled interactions and maximizing the phosphorene light absorbance at the UV-Vis region. Finally, we strongly believe our study will inspire future experimental/theoretical studies focused on phosphorene-fullerene uses for storage, anode materials, sensing, phosphorene bandgap engineering, and optoelectronics. |
format |
Report |
author |
Diego Cortes-Arriagada (9116246) Daniela E. Ortega (10641861) |
author_facet |
Diego Cortes-Arriagada (9116246) Daniela E. Ortega (10641861) |
author_sort |
Diego Cortes-Arriagada (9116246) |
title |
Phosphorene–Fullerene Nanostructures: A First-Principles Study |
title_short |
Phosphorene–Fullerene Nanostructures: A First-Principles Study |
title_full |
Phosphorene–Fullerene Nanostructures: A First-Principles Study |
title_fullStr |
Phosphorene–Fullerene Nanostructures: A First-Principles Study |
title_full_unstemmed |
Phosphorene–Fullerene Nanostructures: A First-Principles Study |
title_sort |
phosphorene–fullerene nanostructures: a first-principles study |
publishDate |
2021 |
url |
https://doi.org/10.26434/chemrxiv.14410967.v2 |
long_lat |
ENVELOPE(15.306,15.306,66.954,66.954) |
geographic |
Almo |
geographic_facet |
Almo |
genre |
Orca |
genre_facet |
Orca |
op_relation |
https://figshare.com/articles/preprint/Phosphorene_Fullerene_Nanostructures_A_First-Principles_Study/14410967 doi:10.26434/chemrxiv.14410967.v2 |
op_rights |
CC BY 4.0 |
op_rightsnorm |
CC-BY |
op_doi |
https://doi.org/10.26434/chemrxiv.14410967.v2 |
_version_ |
1766161730401992704 |