title: Effect of the quantum zero-point atomic motion on the optical and electronic properties of diamond and trans-polyacetylene.
abstract: The quantum zero-point motion of the carbon atoms is shown to induce strong effects on the optical and electronic properties of diamond and trans-polyacetylene, a conjugated polymer. By using an ab initio approach, we interpret the subgap states experimentally observed in diamond in terms of entangled electron-phonon states. These states also appear in trans-polyacetylene causing the formation of strong structures in the band structure that even call into question the accuracy of the band theory. This imposes a critical revision of the results obtained for carbon-based nanostructures by assuming the atoms frozen in their equilibrium positions.
authors.affiliation: Dipartimento di Fisica, Università di Roma Tor Vergata, Italy.
authors.forename: Elena
authors.initials: E
authors.lastname: Cannuccia
authors.forename: Andrea
authors.initials: A
authors.lastname: Marini
mesh_terms: D003198:Computer Simulation; D018130:Diamond / Q000737:chemistry*; D004553:Electric Conductivity; D008956:Models, Chemical; D008958:Models, Molecular; D053279:Polyynes / Q000737:chemistry*; D011789:Quantum Theory; D012031:Refractometry
chemical_list: D053279:Polyynes; D018130:Diamond