Interatomic interaction at the aluminum-fullerene $\mathrm{C}_{60}$ interface
Fuente:
arXiv
Enregistré dans:
| Auteurs principaux: | , , , |
|---|---|
| Format: | Preprint |
| Publié: |
2021
|
| Sujets: | |
| Accès en ligne: | |
| Tags: |
Ajouter un tag
Pas de tags, Soyez le premier à ajouter un tag!
|
| _version_ | 1866911791847571456 |
|---|---|
| author | Reshetniak, V. V. Reshetniak, O. B. Aborkin, A. V. Filippov, A. V. |
| author_facet | Reshetniak, V. V. Reshetniak, O. B. Aborkin, A. V. Filippov, A. V. |
| contents | We propose a model describing the interatomic interaction at the interface between fullerene $\mathrm{C}_{60}$ and aluminum. Using the density functional theory, we calculate the binding energy and the fullerene's position on the $\mathrm{Al}(111)$ slab. The obtained data are applied to estimate the parameters of the Lennard-Jones potential for carbon and aluminum atoms, which is then used in molecular dynamics simulations. The results of the theoretical study of desorption of fullerenes from an aluminum substrate are in good agreement with those of the experiments from the literature. We also investigate the capillary effects in an aluminum melt with submerged fullerenes. The positive interface surface energy indicates the poor wettability of $\mathrm{C}_{60}$ by the melt. The calculated value of the diffusion relaxation time is approximately two orders of magnitude less than the characteristic coagulation time of fullerenes. The activation character of the coagulation process and the capillary nature of the interaction between fullerenes are discussed. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2106_08643 |
| institution | arXiv |
| publishDate | 2021 |
| record_format | arxiv |
| spellingShingle | Interatomic interaction at the aluminum-fullerene $\mathrm{C}_{60}$ interface Reshetniak, V. V. Reshetniak, O. B. Aborkin, A. V. Filippov, A. V. Materials Science Mesoscale and Nanoscale Physics We propose a model describing the interatomic interaction at the interface between fullerene $\mathrm{C}_{60}$ and aluminum. Using the density functional theory, we calculate the binding energy and the fullerene's position on the $\mathrm{Al}(111)$ slab. The obtained data are applied to estimate the parameters of the Lennard-Jones potential for carbon and aluminum atoms, which is then used in molecular dynamics simulations. The results of the theoretical study of desorption of fullerenes from an aluminum substrate are in good agreement with those of the experiments from the literature. We also investigate the capillary effects in an aluminum melt with submerged fullerenes. The positive interface surface energy indicates the poor wettability of $\mathrm{C}_{60}$ by the melt. The calculated value of the diffusion relaxation time is approximately two orders of magnitude less than the characteristic coagulation time of fullerenes. The activation character of the coagulation process and the capillary nature of the interaction between fullerenes are discussed. |
| title | Interatomic interaction at the aluminum-fullerene $\mathrm{C}_{60}$ interface |
| topic | Materials Science Mesoscale and Nanoscale Physics |
| url | https://arxiv.org/abs/2106.08643 |