Surface stability and electronic structure of hydrogen-and fluorine-terminated diamond surfaces: A first principles investigation

Journal of Materials Research

Volumn 24, Issue 8, 2009, Pages 2461-2470

  Sen, Fatih G ^a   Qi, Yue ^b   Alpas, Ahmet T ^b  

^a UNIVERSITY OF WINDSOR   (Canada)

^b GENERAL MOTORS CORPORATION   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATTRACTIVE FORCE; BONDING STRUCTURE; C ATOMS; C-F BONDS; CLOSE PACKING; DIAMOND SURFACES; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES INVESTIGATIONS; H-TERMINATED SURFACE; H-TERMINATION; HYDROGEN TERMINATION; NEGATIVE CHARGE; PHASE SPACES; REPULSIVE FORCES; SURFACE PHASE; SURFACE STABILITY;

ATOMS; DIAMONDS; ELECTRONIC STRUCTURE; FLUORINE; HYDROGEN; PHASE DIAGRAMS; PHASE SPACE METHODS;

SURFACE STRUCTURE;

EID: 70049118157     PISSN: 08842914     EISSN: None     Source Type: Journal    
DOI: 10.1557/jmr.2009.0309     Document Type: Conference Paper

References (71)

1. P. W. May: The new diamond age? Science 319, 1490 (2008).
2. J. Robertson: Diamond-like amorphous carbon. Mater. Sci. Eng., R 37, 129 (2002).
3. J. Andersson, R. A. Erck, and A. Erdemir: Frictional behavior of diamondlike-carbon films in vacuum and under varying water vapor pressure. Surf. Coat. Technol. 163-164, 535 (2003).
4. A. Erdemir: The role of hydrogen in tribological properties of diamond-like carbon films. Surf. Coat. Technol. 146-147, 292 (2001).
5. C. Donnet: Recent progress on the tribology of doped diamondlike and carbon alloy coatings: A review. Surf. Coat. Technol. 100-101, 180 (1998).
6. Y. Qi, E. Konca, and A. T. Alpas: Atmospheric effects on the adhesion and friction between non-hydrogenated diamond-like carbon (DLC) coating and aluminum: A first principles investigation. Surf. Sci. 600, 2955 (2006).
7. M. Grischke, K. Bewilogua, K. Trojan, and H. Dimigen: Application-oriented modifications of deposition processes for diamondlike-carbon-based coatings. Surf. Coat. Technol. 74-75, 739 (1995).
8. J. Sánchez-López and A. Fernández: Doping and alloying effects on DLC coatings, in Tribology of Diamond-Like Carbon Films: Fundamentals and Applications, edited by C. Donnet and A. Erdemir (Springer, 2008), p. 311.
9. H. Touhara and F. Okino: Property control of carbon materials by fluorination. Carbon 38, 241 (2000).
10. M. Ishihara, T. Kosaka, T. Nakamura, K. Tsugawa, M. Hasegawa, F. Kokai, and Y. Koga: Antibacterial activity of fluorine incorporated DLC films. Diamond Relat. Mater. 15, 1011 (2006).
11. M. Hakovirta, X. M. He, and M. Nastasi: Optical properties of fluorinated diamond-like carbon films produced by pulsed glow discharge plasma immersion ion processing. J. Appl. Phys. 88, 1456 (2000).
12. M. Hakovirta, D. H. Lee, X. M. He, and M. Nastasi: Synthesis of fluorinated diamond-like carbon films by the plasma immersion ion processing technique. J. Vac. Sci. Technol, A 19, 782 (2001).
13. X-M. He, M. Hakovirta, A. M. Peters, B. Taylor, and M. Nastasi: Fluorine and boron co-doped diamond-like carbon films deposited by pulsed glow discharge plasma immersion ion processing. J. Vac. Sci. Technol., A 20, 638 (2002).
14. K. P. Huang, P. Lin, and H. C. Shih: Structures and properties of fluorinated amorphous carbon films. J. Appl. Phys. 96, 354 (2004).
15. G. Q. Yu, B. K. Tay, and Z. Sun: Fluorinated amorphous diamondlike carbon films deposited by plasma-enhanced chemical vapor deposition. Surf. Coat. Technol. 191, 236 (2005).
16. R. Prioli, L. G. Jacobsohn, M. E. H. Maia da Costa, and F. L. Freire, Jr.: Nanotribological properties of amorphous carbon-fluorine films. Tribol. Lett. 15, 177 (2003).
17. T. Nakamura, T. Ohana, M. Hasegawa, K. Tsugawa, M. Suzuki, M. Ishihara, A. Tanaka, and Y. Koga: Chemical modification of diamond surfaces with fluorine-containing functionalities. New Diamond Front. Carbon Technol. 15, 313 (2005).
18. S. A. Kulinich and M. Farzaneh: On wetting behavior of fluorocarbon coatings with various chemical and roughness characteristics. Vacuum 79, 255 (2005).
19. L. G. Jacobsohn, D. F. Franceschini, M. E. H. Maia da Costa, and F. L. Freire, Jr.: Structural and mechanical characterization of fluorinated amorphous-carbon films deposited by plasma decomposition of CF4-CH4 gas mixtures. J. Vac. Sci. Technol., A 18, 2230 (2000).
20. C. Donnet, J. Fontaine, A. Grill, V. Patel, C. Jahnes, and M. Belin: Wear-resistant fluorinated diamondlike-carbon films. Surf. Coat. Technol. 94-95, 531 (1997).
21. K-I. Nakamatsu, N. Yamada, K. Kanda, Y. Haruyama, and S. Matsui: Fluorinated diamond-like carbon coating as antisticking layer on nanoimprint mold. Jpn. J. Appl. Phys. 45, L954 (2006).
22. N. Yamada, K-I. Nakamatsu, K. Kanda, Y. Haruyama, and S. Matsui: Surface evaluation of fluorinated diamond-like carbon thin film as an antisticking layer of nanoimprint mold. Jpn. J. Appl. Phys. 46, 6373 (2007).
23. A. Freedman and CD. Stinespring: Fluorination of diamond (100) by atomic and molecular beams. Appl. Phys. Lett. 57, 1194 (1990).
24. A. Freedman: Halogenation of diamond (100) and (111) surfaces by atomic beams. J. Appl. Phys. 75, 3112 (1994).
25. T. Ando, K. Yamamoto, M. Matsuzawa, Y. Takamatsu, S. Kawasaki, F. Okino, H. Touhara, M. Kamo, and Y. Sato: Direct interaction of elemental fluorine with diamond surfaces. Diamond Relat. Mater. 5, 1021 (1996).
26. D. E. Patterson, R. H. Hauge, and J. L. Margrave: Fluorinated diamond films, slabs, and grit, in New Materials Approaches to Tribology: Theory and Applications, edited by L. E. Pope, L. L. Fehrenbacher, and W. O. Winer (Mater. Res. Soc. Symp. Proc., 140, Pittsburgh, PA, 1989), p. 351.
27. J. F. Morar, F. J. Himpsel, G. Hollinger, J. L. Jordan, G. Hughes, and F. R. McFeely: C ls excitation studies of diamond (111). II. Unoccupied surface states. Phys. Rev. B 33, 1346 (1986).
28. J. F. Morar, F. J. Himpsel, G. Hollinger, J. L. Jordan, G. Hughes, and F. R. McFeely: C ls excitation studies of diamond (111). I. Surface core levels. Phys. Rev. B 33, 1340 (1986).
29. T. Yamada, H. Seki, and T. J. Chuang: Adsorption of fluorine on bare, hydrogen-and hydrocarbon-covered diamond C (111) surfaces. Jpn. J. Appl. Phys. 39, 1826 (2000).
30. V. S. Smentkowski and J. T. Yates, Jr.: Fluorination of diamond surfaces by irradiation of perfluorinated alkyl iodides. Science 271, 193 (1996).
31. 9I and CF3I photochemistry on diamond (100). Surf. Sci. 370, 209 (1997).
32. H. Kasai, M. Kogoma, T. Moriwaki, and S. Okazaki: Surface structure estimation by plasma fluorination of amorphous carbon, diamond, graphite and plastic film surfaces. J. Phys. D: Appl. Phys. 19, L225 (1986).
33. S. Miyake, R. Kaneko, Y. Kikuya, and I. Sugimoto: Micro-tribological studies on fluorinated carbon films. J. Tribol. 113, 384 (1991).
34. R. S. Butter, D. R. Waterman, A. H. Lettington, R. T. Ramos, and E. J. Fordham: Production and wetting properties of fluorinated diamond-like carbon coatings. Thin Solid Films 311, 107 (1997).
35. K. Trojan, M. Grischke, and H. Dimigen: Network modification of DLC coatings to adjust a defined surface energy. Phys. Status SolidiA 145, 575 (1994).
36. F. L. Freire Jr., M. E. H. Maia da Costa, L. G. Jacobsohn, and D. F. Franceschini: Film growth and relationship between microstructure and mechanical properties of a-C:H:F films deposited by PECVD. Diamond Relat. Mater. 10, 125 (2001).
37. 4 gas mixtures as precursor atmospheres. Diamond Relat. Mater. 12, 2037 (2003).
38. S. Liu, S. Gangopadhyay, G. Sreenivas, S. S. Ang, and H. A. Naseem: Infrared studies of hydrogenated amorphous carbon (a-C:H) and its alloys (a-C:H, N, F). Phys. Rev. B 55, 13020 (1997).
39. K-L. Choy and J. Zhao: The mechanical properties of DLC and fluorinated DLC films deposited using unbalanced magnetron sputter ion plating method. Scr. Mater. 39, 839 (1998).
40. H-S. Jung and H-H. Park: Structural and electrical properties of co-sputtered fluorinated amorphous carbon film. Thin Solid Films 420-421, 248 (2002).
41. W. Kohn and L. J. Sham: Self-consistent equations including exchange and correlation effects. Phys. Rev. A 140, 1133 (1965).
42. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. Phys. Rev. B 46, 6671 (1992).
43. G. Kresse and J. Hafner: Ab initio molecular dynamics for openshell transition metals. Phys. Rev. B 48, 13115 (1993).
44. G. Kresse and J. Hafner: Ab initio molecular-dynamics simulation of the liquid-metalamorphous-semiconductor transition in germanium. Phys. Rev. B 49, 14251 (1994).
45. G. Kresse and J. Furthmüller: Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 6, 15 (1996).
46. P. E. Blöchl: Projector augmented-wave method. Phys. Rev. B 50, 17953 (1994).
47. G. Kresse and D. Joubert: From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 59, 1758 (1999).
48. K. Haruna, H. Maeta, K. Ohashi, and T. Koike: Thermal expansion coefficient of synthetic diamond single crystal at low temperatures. Jpn. J. Appl. Phys. 31, 2527 (1992).
49. K. C. Pandey: New dimerized-chain model for the reconstruction of the diamond (111) - (2 × 1) surface. Phys. Rev. B 25, 4338 (1982).
50. G. Kem, J. Hafner, and G. Kresse: Atomic and electronic structure of diamond (111) surfaces I. Reconstruction and hydrogeninduced de-reconstruction of the one dangling-bond surface. Surf. Sci. 366, 445 (1996).
51. A. Scholze, W. G. Schmidt, and F. Bechstedt: Structure of the diamond (111) surface: Single-dangling-bond versus triple-dangling-bond face. Phys. Rev. B 53, 13725 (1996).
52. W. J. Huisman. J. F. Peters, S. A. De Vries, E. Vlieg, W-S. Yang, T. E. Derry, and J. F. van der Veen: Structure and morphology of the as-polished diamond (111) -1 × 1 surface. Surf. Sci. 387, 342 (1997).
53. T. Schaich, J. Braun, J. P. Toennies, M. Buck, and C. Wöll: Structural changes accompanying the hydrogen desorption from the diamond C (111) : H (1 × 1) -surface revisited by helium atom scattering. Surf. Sci. 385, L958 (1997).
54. T. Köhler, M. Sternberg, D. Porezag, and T. Frauenheim: Surface properties of diamond (111) : 1 × 1, 2 × 1, and 2 × 2 reconstructions. Phys. Status Solidi A 154, 69 (1996).
55. S. J. Harris and D. N. Belton: Thermochemistry on a fluorinated diamond (111) surface. Appl. Phys. Lett. 59, 1949 (1991).
56. W. Piekarczyk and S. Prawer: On the behavior of diamond crystal surfaces during heating in fluorine gas and fluorocarbon-fluorine gas mixtures. Diamond Relat. Mater. 3, 66 (1993).
57. K. Larsson and S. Lunell: Stability of halogen-terminated diamond (111) surfaces. J. Phys. Chem. A 101, 76 (1997).
58. D. Petrini and K. Larsson: Theoretical study of the thermodynamic and kinetic aspects of terminated (111) diamond surfaces. J. Phys. Chem. C 112, 3018 (2008).
59. J. C. Boettger: Nonconvergence of surface energies obtained from thin-film calculations. Phys. Rev. B 49, 16798 (1994).
60. S. Hong and M. Y. Chou: Effect of hydrogen on the surfaceenergy anisotropy of diamond and silicon. Phys. Rev. B 57, 6262 (1998).
61. M. Dion, H. Rydberg, E. Schroder, D. C. Langreth, and B. I. Lundqvist: Van der Waals density functional for general geometries. Phys. Rev. Lett. 92, 246401 (2004).
62. Q. Wu and W. Yang: Empirical correction to density-functional theory for van der Waals interactions. J. Chem. Phys. 116, 515 (2002).
63. S. Grimme: Accurate description of van der Waals complexes by density-functional theory including empirical corrections. J. Comput. Chem. 25, 1463 (2004).
64. P. L. Silvestrelli: Van der Waals interaction in DFT made easy by Wannier functions. Phys. Rev. Lett. 100, 053002 (2008).
65. Y. Qi and L. G. Hector, Jr.: Adhesion and adhesive transfer at aluminum/diamond interfaces: A first principles study. Phys. Rev. B 69, 235401 (2004).
66. W. Zisman: Contact angle, wettability and adhesion, in Advances in Chemistry Series, edited by F. M. Fowkes (American Chemical Society, Washington, DC, 1964).
67. D. R. Lide: CRC Handbook of Chemistry and Physics (Taylor and Francis, Boca Raton, FL, 2007).
68. R. F. W. Bader: Atoms in molecules. Acc. Chem. Res. 18, 9 (1985).
69. G. Henkelman, A. Arnaldsson, and H. Joìnsson: A fast and robust algorithm for Bader decomposition of charge density. Comput. Mater. Sci. 36, 354 (2006).
70. R. Saito, M. Yagi, T. Kimura, G. Dresselhaus, and M. S. Dresselhaus: Electronic structure of fluorine doped graphite nanoclusters. J. Phys. Chem. Solids 60, 715 (1999).
71. S. Dag and S. Ciraci: Atomic scale study of superlow friction between hydrogenated diamond surfaces. Phys. Rev. B 70, 241401 (2004).