Abstract
Presented here are results of ab initio Density Functional Theory (DFT) structural relaxations performed on dehydrogenated and monohydrogenated nanocrystalline diamond structures of octahedral {111} and cuboctahedral morphologies, up to approximately 2nm in diameter. Our results in this size range show a transition of dehydrogenated nanodiamond clusters into carbon onion-like structures, with preferential exfoliation of the C(111) surfaces, in agreement with experimental observations. However, we have found that this transition may be prevented by hydrogenation of the surfaces. Bonding between atoms in the surface layers of the relaxed structures, and interlayer bonding has been investigated using Wannier functions.
Similar content being viewed by others
References
V. L. Kuznetsov, A. L. Chuvilin, Y. V. Butenko, I. Y. Mal’Kov and V. M. Titov, Chem. Phys. Lett., 209, 72 (1994).
V. L. Kuznetsov, I. L. Zilberberg, Y. V. Butenko, A. L. Chuvilin and B. Seagall, J. Appl. Phys., 86, 2, 863 (1999).
S. Tomita, T. Sakurai, H. Ohta, M. Fujii and S. Hayashi, J. Chem. Phys., 114, 17, 7477 (2001).
F. H. Ree, N. W. Winter, J. N Glosli and J. A. Viecelli, Physica B, 265, 223 (1999).
N. W. Winter and F. H. Ree, J. Comp. Aided Mat. Design, 5, 279 (1998).
F. Fugaciu, H. Hermann and G. Seifert, Phys. Rev. B, 60, 15, 10711–10714 (1999).
H. Hermann, F. Fugaciu and G. Seifert, Appl. Phys. Lett., 79, 1, 63–65 (2001).
A. S. Barnard, S. P. Russo and I. K. Snook, Phil. Mag. Lett. 83, 1, 39–45 (2003).
A. S. Barnard, S. P. Russo and I. K. Snook, Diamond Relat. Mater., (2002) (in press).
A. S. Barnard, S. P. Russo and I. K. Snook, J. Chem. Phys., (2002) (submitted).
G. Kresse and J. Hafner, Phys. Rev. B, 47, RC558 (1993).
G. Kresse and J. Hafner, Phys. Rev. B, 54, 11169 (1996).
D. Vanderbilt, Phys. Rev. B, 41, 7892 (1990).
G. Kresse and J. Hafner, J. Phys.: Condens. Matter., 6, 8245 (1994).
J. Perdew and Y. Wang, Phys. Rev. B, 45, 13244 (1992).
G. Kresse and J. Furthmüller, Comp. Mat. Sci., 6, 15 (1996).
J. Furthmüller, J. Hafner and G. Kresse, Phys. Rev. B, 53, 7334 (1996).
S. P. Russo, A. S. Barnard and I. K. Snook, Surf. Rev. Lett., (2002) (in press).
A. S. Barnard, S. P. Russo and I. K. Snook, Phil. Mag. B, 82, 17, 1767–1776 (2002).
W. G. Wannier, Phys. Rev. B, 52, 191 (1937).
N. Marzari and D. Vanderbilt, Phys. Rev. B 56, 12847, (1997)
P. L. Silvestrelli, N. Marzari, D. Vanderbilt and M. Parrinello, Solid State Comm. 107, 7, (1998).
CPMD Code, J. Hutter, A. Alavi, T. Deutsch, M. Bernasconi, S. Goedecker, D. Marx, M. Tuckerman and M. Parrinello, MPI fur Festkoerperforschung, IBM Zurich Research Laboratory, 1995–2002
A. D. Becke, Phys. Rev. A 38, 3098 (1988); C. L. Lee, W. Yang and R. G. Parr, Phys. Rev. B 37, 785 (1988).
N. Troullier and J. L. Martins, Phys. Rev. B, 43, 1993 (1994).
K. Jackson, E. Kaxiras and M. R. Pederson, Phys. Rev. Lett., 48, 23, 17556– 17561 (1993)
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Barnard, A.S., Marks, N.A., Russo, S.P. et al. Hydrogen Stabilization of {111} Nanodiamond. MRS Online Proceedings Library 740, 34 (2002). https://doi.org/10.1557/PROC-740-I3.4
Published:
DOI: https://doi.org/10.1557/PROC-740-I3.4