Current-induced dynamics in carbon atomic contacts

• Jing-Tao Lü,
• Tue Gunst,
• Per Hedegård and
• Mads Brandbyge

Beilstein J. Nanotechnol. 2011, 2, 814–823, doi:10.3762/bjnano.2.90

• , which can be used to explore current-induced vibrational instabilities due the NC/BP forces. Furthermore, using tight-binding and the Brenner potential we illustrate how Langevin-type molecular-dynamics calculations including the Joule heating effect for the carbon-chain systems can be performed

• . Molecular dynamics including current-induced forces enables an energy redistribution mechanism among the modes, mediated by anharmonic interactions, which is found to be vital in the description of the electrical heating. Conclusion: We have developed a semiclassical Langevin equation approach that can be

• computer simulation techniques, such as molecular dynamics (MD), preferably without adjustable parameters, to study in detail the complex current-driven atomic processes. To this end, we recently developed an approach based on the semiclassical Langevin equation, which may form the basis of MD. In this

Femtosecond time-resolved photodissociation dynamics of methyl halide molecules on ultrathin gold films

• Mihai E. Vaida,
• Robert Tchitnga and
• Thorsten M. Bernhardt

Beilstein J. Nanotechnol. 2011, 2, 618–627, doi:10.3762/bjnano.2.65

• organic molecules on metallic substrates. The observed molecular dynamics varies strongly for the three investigated methyl halide molecules and reflects the different electronic structure of the molecules as well as the interaction with the gold substrate surface. The dissociation of methyl iodide on

Surface induced self-organization of comb-like macromolecules

• Konstantin I. Popov,
• Vladimir V. Palyulin,
• Martin Möller,
• Alexei R. Khokhlov and
• Igor I. Potemkin

Beilstein J. Nanotechnol. 2011, 2, 569–584, doi:10.3762/bjnano.2.61

• is selective for A and B chains, spontaneous curvature of the molecule will occur. Recent data obtained from off-lattice molecular dynamics simulations [55] suggest that pearl-necklace type separation is also possible in binary bottle-brushes. This type of separation induced by the decrease in the

Self-organizing bioinspired oligothiophene–oligopeptide hybrids

• Alexey K. Shaytan,
• Eva-Kathrin Schillinger,
• Elena Mena-Osteritz,
• Sylvia Schmid,
• Pavel G. Khalatur,
• Peter Bäuerle and
• Alexei R. Khokhlov

Beilstein J. Nanotechnol. 2011, 2, 525–544, doi:10.3762/bjnano.2.57

• stable fibrils as visualized by AFM and TEM. While the experimental evidence alone is not sufficient to reveal the exact molecular organization of the fibrils, theoretical approaches based on quantum chemistry calculations and large-scale atomistic molecular dynamics simulations are attempted in an

• effort to reveal the structure of the fibrils at the nanoscale. Based on the combined theoretical and experimental analysis, the most likely models of fibril formation and aggregation are suggested. Keywords: amyloid-like fibrils; bioinspired conjugates; molecular dynamics simulations; oligopeptides

• and the fibrillar morphology. When 3-D atomistic structures of microcrystals or oligomeric aggregates are available they may be used to construct computational models of the fibrillar aggregates, and through the application of atomistic molecular dynamics (MD) simulations the structural data can be

Towards a scalable and accurate quantum approach for describing vibrations of molecule–metal interfaces

• David M. Benoit,
• Bruno Madebene,
• Inga Ulusoy,
• Luis Mancera,
• Yohann Scribano and
• Sergey Chulkov

Beilstein J. Nanotechnol. 2011, 2, 427–447, doi:10.3762/bjnano.2.48

• stretching frequencies. As an alternative to the harmonic approximation, two methods for computing anharmonic spectra are of particular interest: Molecular dynamics and the vibrational self-consistent field (VSCF) approach. Both techniques can go beyond the harmonic approximation, and provide a solid basis

• conformationally flexible molecules. Due to its conceptual simplicity and the ready availability of reliable empirical force fields (or forces computed ab initio), molecular dynamics is currently the most popular method for determining anharmonic frequencies of large systems (see [7] for an overview of some

Influence of water on the properties of an Au/Mpy/Pd metal/molecule/metal junction

• Jan Kučera and
• Axel Groß

Beilstein J. Nanotechnol. 2011, 2, 384–393, doi:10.3762/bjnano.2.44

• for the stability in the water complex. Ab initio molecular dynamics simulations showed that at room temperature the hexagonal water bilayer structure on bulk metal surfaces becomes disordered [19], but it may persist on the Au/Mpy/Pd junction because of the higher stability of the H2O layer, which is

Superhydrophobicity in perfection: the outstanding properties of the lotus leaf

• Hans J. Ensikat,
• Petra Ditsche-Kuru,
• Christoph Neinhuis and
• Wilhelm Barthlott

Beilstein J. Nanotechnol. 2011, 2, 152–161, doi:10.3762/bjnano.2.19

• lateral oxygen atoms which inhibit a tight package of the molecules. Thus the resulting layers have a strong curvature and form tubules with a circular cross-section (Figure 13). Today, the progress in molecular dynamics simulations enables the calculation of the behaviour of nano-structured surfaces in

Structure, morphology, and magnetic properties of Fe nanoparticles deposited onto single-crystalline surfaces

• Armin Kleibert,
• Wolfgang Rosellen,
• Mathias Getzlaff and
• Joachim Bansmann

Beilstein J. Nanotechnol. 2011, 2, 47–56, doi:10.3762/bjnano.2.6

• far from thermal equilibrium forming due to the complex landing kinetics of the smaller particles which are connected with the spontaneous reorientation process. Recent molecular-dynamics (MD) simulations give microscopic insight into the processes in nanoparticle deposition experiments [65]. In