| Автор | R Ramirez |
| Автор | M C Bohm |
| Дата выпуска | 1995-06-19 |
| dc.description | Feynman path-integral Monte Carlo simulations have been performed to study finite-temperature properties of the C<sub>60</sub> molecule in a temperature range between 50 and 800 K. The interaction between the C atoms was modelled by the empirical Tersoff potential that reliably reproduces several properties of fullerenes like the binding energy and the alternation between the long and short C-C bonds. We show that the delocalization of the C nuclei is comparable to the difference between the lengths of the long and short bonds. The importance of quantum effects for the C nuclei is illustrated by comparing classical and quantum results for properties like the total energy and the radial and angular distribution functions. |
| Формат | application.pdf |
| Издатель | Institute of Physics Publishing |
| Название | On the delocalization of the C nuclei in the C<sub>60</sub> molecule; a Feynman path-integral Monte Carlo study |
| Тип | paper |
| DOI | 10.1088/0953-8984/7/25/009 |
| Electronic ISSN | 1361-648X |
| Print ISSN | 0953-8984 |
| Журнал | Journal of Physics: Condensed Matter |
| Том | 7 |
| Первая страница | 4847 |
| Последняя страница | 4853 |
| Аффилиация | R Ramirez; Inst. de Ciencia de Mater., CSIC, Madrid, Spain |
| Аффилиация | M C Bohm; Inst. de Ciencia de Mater., CSIC, Madrid, Spain |
| Выпуск | 25 |
