Thermodynamic behavior of the carbon schwarzite fcc (formula presented)

Vittorio Rosato, Massimo Celino, Giorgio Benedek, Sabrina Gaito

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The thermodynamic behavior of the carbon schwarzite fcc (Formula presented) has been studied by tight-binding molecular-dynamics simulations at constant temperature and pressure. The system is totally (Formula presented) bonded and it can be represented as a folded graphite sheet made by hexagonal and heptagonal rings. The structure has a density (Formula presented) as low as (Formula presented) at (Formula presented) K and a bulk modulus B, evaluated by measuring the volume variation upon application of an external hydrostatic load, as large as (Formula presented) Mbar. At (Formula presented) K, the structure unfolds via a topological transformation, which brings the value of the topological connectivity of the structure (Formula presented) from (Formula presented) (for a cell including four molecules) to (Formula presented) (which is the value of a graphite sheet). The behavior of the structural, dynamical, and electronic-structure properties has been evaluated in the whole temperature range, below and above the temperature of the topological transition. © 1999 The American Physical Society.
Original languageEnglish
Pages (from-to)16928 - 16933
Number of pages6
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number24
Publication statusPublished - 1999


All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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