Stability of hydrogenated nanodiamonds and the growth of diamond films

Details Stability of hydrogenated nanodiamonds and the growth of diamond films Stability of hydrogenated nanodiamonds and the growth of diamond films

Mar 2003

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2003aps..mard27004r&link_type=abstract

American Physical Society, Annual APS March Meeting 2003, March 3-7, 2003, , abstract #D27.004

Physics

Scientific paper

During the recent years, nanosized diamonds have been discovered in a large variety of environments. From detonation soots to CVD deposited films, chondrites meteorites and even comets, the nanoparticles have similar size distributions. We perform a ab initio molecular dynamics simulations to obtain the structures of hydrogenated nanodiamonds up to 1.6 nanometers in diameter (447 atoms), with different hydrogen surface coverages. For each nanoparticle size, the stability is addressed via a chemical potential approach. As a function of the hydrogen chemical potential, the nanoparticles surface undergo progressive reconstruction up to the totally bare and reconstructed 'bucky diamond' structure [1]. We show that the difference in formation energy between the stable hydrogenated nanodiamond and the bare structure decreases with the particle diameter, the crossover occurring between 2 and 3 nanometers. The comparison with a similar chemical potential study of diamond surfaces indicates that the nanodiamonds will either a) remain as is and form isolated particles or ultrananocrystalline diamond films, or b) coalesce into larger particles and form microcrystalline diamond films, depending on the hydrogen chemical potential. This work was performed under the auspices of the U.S. Department of Energy at the University of California/Lawrence Livermore National Laboratory under Contract No. W-7405-Eng-48. JYR acknowledges support from the FNRS. [1] To appear in Phys. Rev. Letters

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