We have simulated the transformation of crystalline trans-polyacetylene into alpha-C:H under pressure by constant pressure ab initio molecular dynamics. Polyacetylene undergoes a gradual saturation of C-C bonds via chain interlinks, ending up at similar to 59 GPa with alpha-C:H containing 80% sp(3) carbon atoms. The sp(2) --> sp3 conversion is irreversible and does not reverse by returning to zero pressure. The final alpha-C:H is a wide gap insulator and, at variance with the conventionally generated alpha-C:H, is highly anisotropic keeping some memory of the original polyacetylene chain axis.
Bernasconi, M., Parrinello, M., Chiarotti, G., Focher, P., & Tosatti, E. (1996). Anisotropic a-C:H from compression of polyacetylene. PHYSICAL REVIEW LETTERS, 76(12), 2081-2084.
Citazione: | Bernasconi, M., Parrinello, M., Chiarotti, G., Focher, P., & Tosatti, E. (1996). Anisotropic a-C:H from compression of polyacetylene. PHYSICAL REVIEW LETTERS, 76(12), 2081-2084. |
Tipo: | Articolo in rivista - Articolo scientifico |
Carattere della pubblicazione: | Scientifica |
Titolo: | Anisotropic a-C:H from compression of polyacetylene |
Autori: | Bernasconi, M; Parrinello, M; Chiarotti, G; Focher, P; Tosatti, E |
Autori: | |
Data di pubblicazione: | 1996 |
Lingua: | English |
Rivista: | PHYSICAL REVIEW LETTERS |
Digital Object Identifier (DOI): | http://dx.doi.org/10.1103/PhysRevLett.76.2081 |
Appare nelle tipologie: | 01 - Articolo su rivista |