We point out the important role of coordination-dependent terms in tight-binding potentials for carbon structures, as required by the strong changes in orbital hybridization, especially for low-coordination phases. We discuss the performances of two forms of potential on the basis of the cohesion energy and molecular dynamics predictions, as compared with existing first-principles results.

Serra, S., Molteni, C., Miglio, L. (1995). Coordination-dependent tight-binding potentials for carbon-based materials. JOURNAL OF PHYSICS. CONDENSED MATTER, 7(21), 4019-4031 [10.1088/0953-8984/7/21/003].

Coordination-dependent tight-binding potentials for carbon-based materials

MIGLIO, LEONIDA
1995

Abstract

We point out the important role of coordination-dependent terms in tight-binding potentials for carbon structures, as required by the strong changes in orbital hybridization, especially for low-coordination phases. We discuss the performances of two forms of potential on the basis of the cohesion energy and molecular dynamics predictions, as compared with existing first-principles results.
Articolo in rivista - Articolo scientifico
tight binding
English
1995
7
21
4019
4031
003
none
Serra, S., Molteni, C., Miglio, L. (1995). Coordination-dependent tight-binding potentials for carbon-based materials. JOURNAL OF PHYSICS. CONDENSED MATTER, 7(21), 4019-4031 [10.1088/0953-8984/7/21/003].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/44083
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