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.File in questo prodotto:
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