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New superhard phases for three-dimensional C60-based fullerites

Burgos1, Halac, Weht

  • 1Departamento de Fisica, CNEA, Avenida General Paz 1499, (1650) San Martin, Provincia de Buenos Aires, Argentina.

Physical Review Letters
|September 8, 2000
PubMed
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Researchers discovered new 3D C60 fullerite phases with potential as superhard materials. These novel structures exhibit high bulk and shear moduli, indicating excellent mechanical properties for advanced applications.

Area of Science:

  • Materials Science
  • Solid State Physics
  • Computational Chemistry

Background:

  • Fullerites, particularly those based on C60 molecules, are known for unique electronic and mechanical properties.
  • Exploring new structural phases is crucial for discovering materials with enhanced characteristics.

Purpose of the Study:

  • To investigate novel three-dimensional (3D) C60-based fullerite structures.
  • To evaluate the mechanical and electronic properties of these newly predicted phases.

Main Methods:

  • Utilized semiempirical potentials for initial structure exploration.
  • Employed ab initio density functional theory (DFT) methods for accurate property calculations.

Main Results:

  • Identified three new 3D fullerite structures: two body-centered orthorhombic and one body-centered cubic.

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  • These structures feature 52, 56, and 60 tetracoordinated atoms per molecule.
  • Calculated high bulk moduli (approx. 300 GPa) and shear moduli (approx. 240 GPa).

    • Conclusions:

    • The discovered 3D C60 fullerite phases are semiconductors.
    • Their exceptional mechanical properties suggest suitability as low-density superhard materials.