Structure and dynamics of liquid carbon

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Abstract
Structural, dynamical, and electronic properties of liquid carbon are studied by molecular-dynamics simulation with the use of a well-tested tight-binding Hamiltonian. We demonstrate that tight-binding molecular dynamics has sufficient efficiency and accuracy for a realistic simulation study of complex carbon systems. Our extensive simulation results show that liquid carbon at low density is metallic and dominated by twofold and threefold atoms. On the other hand, the high-density liquid is found to exhibit considerable diamondlike tetrahedral bonding.