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Volumn 113, Issue 20, 2009, Pages 8878-8887

Molecular mechanochemistry understood at the nanoscale: Thiolate interfaces and junctions with copper surfaces and clusters

Author keywords

[No Author keywords available]

Indexed keywords

COORDINATION NUMBER; COPPER SURFACE; MECHANICAL ACTIVATION; MECHANICAL ENERGIES; MECHANICAL MANIPULATION; MECHANO-CHEMISTRY; METAL PARTS; NANO SCALE; PRODUCT CLASS; REACTION PATHWAYS; SINGLE MOLECULE; THIOLATE;

EID: 67649229316     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp9017025     Document Type: Article
Times cited : (23)

References (49)
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    • Loepp, G.; Vollmer, S.; Witte, G.; Wö11, C. Langmuir 1999, 15, 3767.
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    • Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865. 1997,78,1396.
    • Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865. 1997,78,1396.
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    • CPMD, http://www.cpmd.org/, copyright IBM Corp 1990-2008, copyright MPI fur Festkorperforschung Stuttgart 1997-2001.
    • CPMD, http://www.cpmd.org/, copyright IBM Corp 1990-2008, copyright MPI fur Festkorperforschung Stuttgart 1997-2001.
  • 39
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    • Marx, D.; Hutter, J. Modern Methods and Algorithms of Quantum Chemistry; Grotendorst, J., Ed.; NIC: FZ Jiilich, 2000, pp 301-449, see www.theochem.rub.de/go/cprev.html.
    • Marx, D.; Hutter, J. Modern Methods and Algorithms of Quantum Chemistry; Grotendorst, J., Ed.; NIC: FZ Jiilich, 2000, pp 301-449, see www.theochem.rub.de/go/cprev.html.
  • 40
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    • Marx, D.; Hutter, J. Ab Initio Molecular Dynamics: From Basic Theory to Advanced Methods; Cambridge University Press: Cambridge, ISBN 13: 9780521898638; in press.
    • Marx, D.; Hutter, J. Ab Initio Molecular Dynamics: From Basic Theory to Advanced Methods; Cambridge University Press: Cambridge, ISBN 13: 9780521898638; in press.
  • 45
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    • VMD was developed by the Theoretical and Computational Biophysics Group in the Beckman Institute for Advanced Science and Technology at the University of Illinois at Urbana-Champaign
    • VMD was developed by the Theoretical and Computational Biophysics Group in the Beckman Institute for Advanced Science and Technology at the University of Illinois at Urbana-Champaign.
  • 47
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    • c-s, which yields ≈0.2 ÷- 0.4 å.
    • c-s, which yields ≈0.2 ÷- 0.4 å.
  • 49
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    • We used Car, Parrinello AIMD in the annealing mode where initial and final temperatures are 300 K and ≈50 ÷ 80 K, respectively. At each extension the annealing run was at least 2 ps long until the final structure is approximately converged within the holonomic constraint
    • We used Car - Parrinello AIMD in the annealing mode where initial and final temperatures are 300 K and ≈50 ÷ 80 K, respectively. At each extension the annealing run was at least 2 ps long until the final structure is approximately converged within the holonomic constraint.


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