We present tight binding molecular dynamics simulations of C60 impacts on the reconstructed diamond(111) surface, carried out with an O(N) method and with cells containing 1140 atoms. The results of our simulations are in very good agreement with experiments. Furthermore they provide a detailed characterization of the microscopic processes occurring during the collision and allow the identification of three impact regimes. Finally, the study of the reactivity between the cluster and the surface gives insight into the deposition mechanisms of C60 on semiconducting substrates.
LARGE-SCALE QUANTUM SIMULATIONS - C-60 IMPACTS ON A SEMICONDUCTING SURFACE / Galli, G; Mauri, F. - In: PHYSICAL REVIEW LETTERS. - ISSN 0031-9007. - 73:25(1994), pp. 3471-3474. [10.1103/PhysRevLett.73.3471]
LARGE-SCALE QUANTUM SIMULATIONS - C-60 IMPACTS ON A SEMICONDUCTING SURFACE
MAURI, F
1994
Abstract
We present tight binding molecular dynamics simulations of C60 impacts on the reconstructed diamond(111) surface, carried out with an O(N) method and with cells containing 1140 atoms. The results of our simulations are in very good agreement with experiments. Furthermore they provide a detailed characterization of the microscopic processes occurring during the collision and allow the identification of three impact regimes. Finally, the study of the reactivity between the cluster and the surface gives insight into the deposition mechanisms of C60 on semiconducting substrates.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
