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 [10.1103/PhysRevLett.76.2081].

Anisotropic a-C:H from compression of polyacetylene

BERNASCONI, MARCO;
1996

Abstract

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.
Articolo in rivista - Articolo scientifico
Car-Parrinello simulations, solid-solid phase transitions, high pressure physics, polymers
English
1996
76
12
2081
2084
none
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 [10.1103/PhysRevLett.76.2081].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/32731
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