First principle study of nanodiamond optical and electronic properties

Computer Physics Communications

Volumn 169, Issue 1-3, 2005, Pages 14-19

  Raty, Jean Yves ^a   Galli, Giulia ^b  

^a UNIVERSITY OF LIÈGE   (Belgium)

^b LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

Author keywords

Ab initio; Fullerene; Nanodiamond; Optical properties

Indexed keywords

DIAMONDS; DUST; ELECTRON ENERGY LEVELS; FULLERENES; GERMANIUM; OPTICAL PROPERTIES; PARTICLE SIZE ANALYSIS; SILICON; X RAY DIFFRACTION; X RAY SCATTERING;

AB INITIO; AB INITIO CALCULATIONS; BOUNDED CARBON ATOMS; NANODIAMOND;

NANOSTRUCTURED MATERIALS;

EID: 21244471923     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2005.03.005     Document Type: Conference Paper

References (14)

1. R. Lewis, M. Tang, J. Wacker, E. Anders, and E. Steel Interstellar diamonds in meteorites Nature 326 1987 160 162
2. N. Greiner, D. Phillips, J. Johnson, and F. Volk Diamonds in detonation soots Nature 333 1988 440 442
3. S. Jiao, A. Sumant, M. Kirk, D. Gruen, A. Krauss, and O. Auciello Microstructure of ultrananocrystalline diamond films grown by microwave Ar-CH4 plasma chemical vapor deposition with or without H2 J. Appl. Phys. 90 2001 118 122
4. A. Aleksenski, M. Baidakova, A. Vul, and V. Siklitskly The structure of diamond nanoclusters Phys. Solid State 41 1999 740 743
5. L. Pizzagalli, G. Galli, J.E. Klepeis, and F. Gygi Structure and stability of germanium nanoparticles Phys. Rev. B 63 2001 165324
6. J. Raty, G. Galli, T.V. Buuren, C. Bostedt, and L. Terminello Quantum confinement and fullerene-like surface reconstructions in nanodiamonds Phys. Rev. Lett. 90 2003 037401 037404
7. J. Raty, and G. Galli Ultradispersity of diamond at the nanoscale Nature Mater. 2 2003 792 795
8. D. Hamann Generalized norm-conserving pseudopotentials Phys. Rev. B 40 1989 2980 2987
9. R. Car, and M. Parrinello Unified approach to molecular dynamics and density functional theory Phys. Rev. Lett. 55 1985 2471 2474
10. M. Casida Recent Developments and of Modern Density Functional Theory 1996 Elsevier Amsterdam
11. X. Gonze, J. Beuken, R. Caracas, F. Detraux, M. Fuchs, G. Rignanese, L. Sindic, M. Verstraete, M. Mikamia, P. Ghosez, J. Raty, and D. Allan First principles computation of material properties: the abinit software project Comp. Mater. Sci. 25 2002 478 492
12. M.S. Tang Environment-dependent tight-binding potential model Phys. Rev. B 53 1996 979 982
13. A. de Vita, G. Galli, A. Canning, and R. Car A microscopic model for surface-induced diamond to graphite transitions Nature 379 1996 523 526
14. S. Hong, and M. Chou Theoretical study of hydrogen covered diamond (100) surface: a chemical potential study Phys. Rev. B 55 1997 9975 9982