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Comparison of bonding in amorphous silicon and carbon

Research output: Contribution to journalArticle

Original languageEnglish
Pages (from-to)14059-14062
Number of pages4
JournalPhysical Review B: Condensed Matter and Materials Physics
Volume55
Issue number21
Publication statusPublished - 1 Jun 1997

Abstract

We present detailed calculations using the total energy pseudopotential method of relaxed amorphous structures at various densities formed metastably in silicon and carbon. These calculations show a number of interesting features: fivefold coordination of atoms in silicon but not in carbon, bond lengths in carbon increased at reduced volume, with the opposite trend in silicon, and three-center orbitals in carbon. Also, the energy is nearly independent of volume in carbon, suggesting that properties of amorphous carbon will depend strongly on the growth process.

    Research areas

  • REVERSE MONTE-CARLO, ABINITIO MOLECULAR-DYNAMICS, NEUTRON-SCATTERING, SEMICONDUCTORS, DENSITY, PSEUDOPOTENTIALS, SIMULATION, STATE

ID: 11393972