Structural and electronic properties of amorphous carbon

Details Structural and electronic properties of amorphous carbon Structural and electronic properties of amorphous carbon

Jan 1989

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1989phrvl..62..555g&link_type=abstract

Physical Review Letters (ISSN 0031-9007), vol. 62, Jan. 30, 1989, p. 555-558. Research supported by MPI.

Physics

134

Amorphous Materials, Atomic Structure, Carbon, Computerized Simulation, Electrical Properties, Ground State, Equations Of Motion, Molecular Trajectories

Scientific paper

A first-principles molecular-dynamics method in which the interatomic potential is constructed directly from the electronic ground state using density-functional techniques has been employed to simulate an amorphous carbon structure. The fractions of sp2 and sp3 sites have been examined along with the electronic properties. Good agreement with experimental data is obtained.

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