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
paper
diamond
English
Symposium on Materials Theory, Simulations, and Parallel Algorithms NOV 27-DEC 01
1995
Kaxiras, E; Joannopoulos, J; Vashishta, P; Kalia, RK
MATERIALS THEORY, SIMULATIONS, AND PARALLEL ALGORITHMS
1-55899-311-8
1996
408
351
356
none
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.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/44204
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