Three-dimensional fcc C60 polymer
A face-centered cubic (fcc) polymerized C60 phase has been synthesized at 9.5 GPa and 550 °C. The observed short lattice constant, 13.19 Å, indicates that a three-dimensional (3D) polymer with adjacent C60 molecules covalently bonded was obtained. Possible polymerized structures, with each molecule...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2019-12-01
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| Series: | Materials Letters: X |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S259015081930050X |
| _version_ | 1818179275716558848 |
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| author | J. Laranjeira L. Marques M. Melle-Franco K. Strutyński M. Mezouar M. Barroso |
| author_facet | J. Laranjeira L. Marques M. Melle-Franco K. Strutyński M. Mezouar M. Barroso |
| author_sort | J. Laranjeira |
| collection | DOAJ |
| description | A face-centered cubic (fcc) polymerized C60 phase has been synthesized at 9.5 GPa and 550 °C. The observed short lattice constant, 13.19 Å, indicates that a three-dimensional (3D) polymer with adjacent C60 molecules covalently bonded was obtained. Possible polymerized structures, with each molecule adopting one of the two standard orientations, have been investigated through density functional theory (DFT). It was found that intermolecular bonds, 56/56 2 + 2 cycloaddition, are formed between molecules with different orientations but no bonds are formed between molecules with the same orientation. The computed bulk moduli for these structures gave values ranging from 88 to 132 GPa. Although the distances between neighboring molecules and the volume per molecule from the models are close to the experimental values, the relaxed structures displayed symmetries lower than cubic, suggesting that the experimental fcc structure is likely disordered or frustrated. Keywords: Fullerene polymers, X-ray diffraction, DFT calculations, Ordered binary-alloy structures |
| first_indexed | 2024-12-11T21:01:17Z |
| format | Article |
| id | doaj.art-dd66b4e035ca491db761a5f541069827 |
| institution | Directory Open Access Journal |
| issn | 2590-1508 |
| language | English |
| last_indexed | 2024-12-11T21:01:17Z |
| publishDate | 2019-12-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Materials Letters: X |
| spelling | doaj.art-dd66b4e035ca491db761a5f5410698272022-12-22T00:50:59ZengElsevierMaterials Letters: X2590-15082019-12-014Three-dimensional fcc C60 polymerJ. Laranjeira0L. Marques1M. Melle-Franco2K. Strutyński3M. Mezouar4M. Barroso5Departamento de Física and CICECO, Universidade de Aveiro, 3810-193 Aveiro, Portugal; Corresponding author.Departamento de Física and CICECO, Universidade de Aveiro, 3810-193 Aveiro, PortugalDepartamento de Química and CICECO, Universidade de Aveiro, 3810-193 Aveiro, PortugalDepartamento de Química and CICECO, Universidade de Aveiro, 3810-193 Aveiro, PortugalE.S.R.F., BP220 38043 Grenoble, FranceDepartamento de Física and I3N, Universidade de Aveiro, 3810-193 Aveiro, PortugalA face-centered cubic (fcc) polymerized C60 phase has been synthesized at 9.5 GPa and 550 °C. The observed short lattice constant, 13.19 Å, indicates that a three-dimensional (3D) polymer with adjacent C60 molecules covalently bonded was obtained. Possible polymerized structures, with each molecule adopting one of the two standard orientations, have been investigated through density functional theory (DFT). It was found that intermolecular bonds, 56/56 2 + 2 cycloaddition, are formed between molecules with different orientations but no bonds are formed between molecules with the same orientation. The computed bulk moduli for these structures gave values ranging from 88 to 132 GPa. Although the distances between neighboring molecules and the volume per molecule from the models are close to the experimental values, the relaxed structures displayed symmetries lower than cubic, suggesting that the experimental fcc structure is likely disordered or frustrated. Keywords: Fullerene polymers, X-ray diffraction, DFT calculations, Ordered binary-alloy structureshttp://www.sciencedirect.com/science/article/pii/S259015081930050X |
| spellingShingle | J. Laranjeira L. Marques M. Melle-Franco K. Strutyński M. Mezouar M. Barroso Three-dimensional fcc C60 polymer Materials Letters: X |
| title | Three-dimensional fcc C60 polymer |
| title_full | Three-dimensional fcc C60 polymer |
| title_fullStr | Three-dimensional fcc C60 polymer |
| title_full_unstemmed | Three-dimensional fcc C60 polymer |
| title_short | Three-dimensional fcc C60 polymer |
| title_sort | three dimensional fcc c60 polymer |
| url | http://www.sciencedirect.com/science/article/pii/S259015081930050X |
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