In a theoretical search for new hypotetical sp3-bonded carbon structure containing five-fold rings as a possible result of fullerene transformation under pressure, we have found a triclinic form of diamond with 16 atoms per unit cell which we called tcl-16. We have calculated the ground state structure, the cohesive energy, the bulk modulus and the electronic density of states by means of tight binding molecular dynamics (TBMD). Finally we have compared the phonon spectra at F to existing Raman data for a non-cubic- phase of diamond
Benedek, G., Facchinetti, M., Miglio, L., Serra, S. (1996). Prediction of a very hard triclinic form of diamond. In MATERIALS THEORY, SIMULATIONS, AND PARALLEL ALGORITHMS (pp.351-356). Pittsburgh, PA, United States : Materials Research Society.
Prediction of a very hard triclinic form of diamond
BENEDEK, GIORGIO;MIGLIO, LEONIDA;
1996
Abstract
In a theoretical search for new hypotetical sp3-bonded carbon structure containing five-fold rings as a possible result of fullerene transformation under pressure, we have found a triclinic form of diamond with 16 atoms per unit cell which we called tcl-16. We have calculated the ground state structure, the cohesive energy, the bulk modulus and the electronic density of states by means of tight binding molecular dynamics (TBMD). Finally we have compared the phonon spectra at F to existing Raman data for a non-cubic- phase of diamond
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