Stability of gold nanowires at large Au-Au separations

Physical Review B - Condensed Matter and Materials Physics

Volumn 67, Issue 12, 2003, Pages 1214041-1214044

  Skorodumova, N V ^a   Simak, S I ^a,b  

^a Box 530 ^*  (Sweden)

^b CHALMERS UNIVERSITY OF TECHNOLOGY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

GOLD; HYDROGEN;

ARTICLE; ATOM; CALCULATION; CHEMICAL BINDING; CHEMICAL INTERACTION; ELECTRICITY; ENERGY; QUANTUM MECHANICS;

EID: 0038219898     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (38)

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13. Calculations were done by all-electron projector augmented-wave (PAW) method [G. Kresse and J. Furthmüller Comput. Mater. Sci. 6, 15 (1996); Phys. Rev. B 54, 11169 (1996); G. Kresse and D. Joubert, ibid. 59, 1758 (1999); P.E. Blöchl, ibid. 50, 17953 (1994)] based on the DFT within the generalized gradient approximation (GGA) [J.P. Perdew, et al. ibid. 46, 6671 (1992)]. The cutoff of 312 eV for Au and Au-H systems, and 500 eV for Au-C and Au-O were used. One-dimensional chains were simulated by the three-dimensional periodic tetragonal supercells with chains along z axis and separated in x and y directions by 14 Å. Hellmann-Feynmann forces were systematically calculated, and the nuclei steadily relaxed to equilibrium positions. The integration over the Brillouin zone was performed on a 1 x 1 x 24 k point mesh. According to the convergence tests, this was a relevant amount for an accurate description (within 1 meV per atom) of the energy differences in question.
14. Calculations were done by all-electron projector augmented-wave (PAW) method [G. Kresse and J. Furthmüller Comput. Mater. Sci. 6, 15 (1996); Phys. Rev. B 54, 11169 (1996); G. Kresse and D. Joubert, ibid. 59, 1758 (1999); P.E. Blöchl, ibid. 50, 17953 (1994)] based on the DFT within the generalized gradient approximation (GGA) [J.P. Perdew, et al. ibid. 46, 6671 (1992)]. The cutoff of 312 eV for Au and Au-H systems, and 500 eV for Au-C and Au-O were used. One-dimensional chains were simulated by the three-dimensional periodic tetragonal supercells with chains along z axis and separated in x and y directions by 14 Å. Hellmann-Feynmann forces were systematically calculated, and the nuclei steadily relaxed to equilibrium positions. The integration over the Brillouin zone was performed on a 1 x 1 x 24 k point mesh. According to the convergence tests, this was a relevant amount for an accurate description (within 1 meV per atom) of the energy differences in question.
15. Calculations were done by all-electron projector augmented-wave (PAW) method [G. Kresse and J. Furthmüller Comput. Mater. Sci. 6, 15 (1996); Phys. Rev. B 54, 11169 (1996); G. Kresse and D. Joubert, ibid. 59, 1758 (1999); P.E. Blöchl, ibid. 50, 17953 (1994)] based on the DFT within the generalized gradient approximation (GGA) [J.P. Perdew, et al. ibid. 46, 6671 (1992)]. The cutoff of 312 eV for Au and Au-H systems, and 500 eV for Au-C and Au-O were used. One-dimensional chains were simulated by the three-dimensional periodic tetragonal supercells with chains along z axis and separated in x and y directions by 14 Å. Hellmann-Feynmann forces were systematically calculated, and the nuclei steadily relaxed to equilibrium positions. The integration over the Brillouin zone was performed on a 1 x 1 x 24 k point mesh. According to the convergence tests, this was a relevant amount for an accurate description (within 1 meV per atom) of the energy differences in question.
16. Calculations were done by all-electron projector augmented-wave (PAW) method [G. Kresse and J. Furthmüller Comput. Mater. Sci. 6, 15 (1996); Phys. Rev. B 54, 11169 (1996); G. Kresse and D. Joubert, ibid. 59, 1758 (1999); P.E. Blöchl, ibid. 50, 17953 (1994)] based on the DFT within the generalized gradient approximation (GGA) [J.P. Perdew, et al. ibid. 46, 6671 (1992)]. The cutoff of 312 eV for Au and Au-H systems, and 500 eV for Au-C and Au-O were used. One-dimensional chains were simulated by the three-dimensional periodic tetragonal supercells with chains along z axis and separated in x and y directions by 14 Å. Hellmann-Feynmann forces were systematically calculated, and the nuclei steadily relaxed to equilibrium positions. The integration over the Brillouin zone was performed on a 1 x 1 x 24 k point mesh. According to the convergence tests, this was a relevant amount for an accurate description (within 1 meV per atom) of the energy differences in question.
17. Calculations were done by all-electron projector augmented-wave (PAW) method [G. Kresse and J. Furthmüller Comput. Mater. Sci. 6, 15 (1996); Phys. Rev. B 54, 11169 (1996); G. Kresse and D. Joubert, ibid. 59, 1758 (1999); P.E. Blöchl, ibid. 50, 17953 (1994)] based on the DFT within the generalized gradient approximation (GGA) [J.P. Perdew, et al. ibid. 46, 6671 (1992)]. The cutoff of 312 eV for Au and Au-H systems, and 500 eV for Au-C and Au-O were used. One-dimensional chains were simulated by the three-dimensional periodic tetragonal supercells with chains along z axis and separated in x and y directions by 14 Å. Hellmann-Feynmann forces were systematically calculated, and the nuclei steadily relaxed to equilibrium positions. The integration over the Brillouin zone was performed on a 1 x 1 x 24 k point mesh. According to the convergence tests, this was a relevant amount for an accurate description (within 1 meV per atom) of the energy differences in question.
18. In particular, with the method used here (see Ref. 13) the lattice parameter of the bulk gold is reproduced within 1% accuracy. An example of DFT calculation of gold surfaces can be found in B. Hammer and J.K. Nørskov, Nature (London) 376, 238 (1995). Discussion of the properties of gold clusters of different size calculated within DFT can be, for instance, found in H. Häkkinen and U. Landman, Phys. Rev. B 62, R2287 (2000); O.D. Häberlen, S. Chung, M. Stener, and N. Rösch, J. Chem. Phys. 106, 5189 (1997), and Ref. 6.
19. In particular, with the method used here (see Ref. 13) the lattice parameter of the bulk gold is reproduced within 1% accuracy. An example of DFT calculation of gold surfaces can be found in B. Hammer and J.K. Nørskov, Nature (London) 376, 238 (1995). Discussion of the properties of gold clusters of different size calculated within DFT can be, for instance, found in H. Häkkinen and U. Landman, Phys. Rev. B 62, R2287 (2000); O.D. Häberlen, S. Chung, M. Stener, and N. Rösch, J. Chem. Phys. 106, 5189 (1997), and Ref. 6.
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34. The first-principles molecular dynamics (MD) simulations, as implemented by G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996); Phys. Rev. B 54, 11169 (1996); G. Kresse and D. Joubert, ibid. 59, 1758 (1999) were performed in the canonical ensemble using the Nosé thermostat [S.J. Nosé, Chem. Phys. 81, 511 (1984)] for temperature control. The forces acting on the atoms were calculated from the ground-state electronic energies according to the Hellmann-Feynman theorem at each time step and subsequently used in the integration of Newton's equation of motion. The temperature of 300 K was used throughout the MD simulations.
35. The first-principles molecular dynamics (MD) simulations, as implemented by G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996); Phys. Rev. B 54, 11169 (1996); G. Kresse and D. Joubert, ibid. 59, 1758 (1999) were performed in the canonical ensemble using the Nosé thermostat [S.J. Nosé, Chem. Phys. 81, 511 (1984)] for temperature control. The forces acting on the atoms were calculated from the ground-state electronic energies according to the Hellmann-Feynman theorem at each time step and subsequently used in the integration of Newton's equation of motion. The temperature of 300 K was used throughout the MD simulations.
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