Selective surface modification of lithographic silicon oxide nanostructures by organofunctional silanes

• Thomas Baumgärtel,
• Christian von Borczyskowski and
• Harald Graaf

Beilstein J. Nanotechnol. 2013, 4, 218–226, doi:10.3762/bjnano.4.22

• assumptions about the 3D orientation and bending of the bound FITC molecules would have to be made. Further theoretical considerations (e.g., molecular dynamics simulations) could be employed in order to investigate the molecular orientation on the surface, but it has to be kept in mind that AFM measurements

Plasticity of Cu nanoparticles: Dislocation-dendrite-induced strain hardening and a limit for displacive plasticity

• Antti Tolvanen and
• Karsten Albe

Beilstein J. Nanotechnol. 2013, 4, 173–179, doi:10.3762/bjnano.4.17

• behaviour of individual Cu crystallites under nanoextrusion is studied by molecular dynamics simulations. Single-crystal Cu fcc nanoparticles are embedded in a spherical force field mimicking the effect of a contracting carbon shell, inducing pressure on the system in the range of gigapascals. The material

• penetrate the material. Conclusion In summary, we have used molecular dynamics simulations to show how the formation of dislocation dendrites consisting of multiple different types of dislocations leads to strong strain hardening of individual Cu nanocrystallites. We also report a variety of dislocation

Catalytic activity of nanostructured Au: Scale effects versus bimetallic/bifunctional effects in low-temperature CO oxidation on nanoporous Au

• Lu-Cun Wang,
• Yi Zhong,
• Haijun Jin,
• Daniel Widmann,
• Jörg Weissmüller and
• R. Jürgen Behm

Beilstein J. Nanotechnol. 2013, 4, 111–128, doi:10.3762/bjnano.4.13

• density functional theory based calculations and molecular dynamics simulations [76]. (Interestingly, these authors also remarked that there is no clear definition of the surface oxide and subsurface oxide in the literature.) In a recent high-resolution photoelectron spectroscopy study, Schaefer et al

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

• phonons in the electrodes could be important, and the electron–phonon coupling could also change from the value given around the harmonic equilibrium position. In order to address this regime we can perform molecular-dynamics simulations, taking into account both the coupling between different modes and

• their coupling with the electrode phonons, in order to study how the system actually reacts due to the instability. Molecular dynamics with Joule heating Next we illustrate the use of the Langevin equation to perform molecular-dynamics simulations of a carbon-chain system, in the presence of current

• -dynamics simulations based on the full anharmonic potential. Our simple, approximate MD simulation indicates that anharmonic couplings play an important role for the energy redistribution and effective heat dissipation to the electrode reservoirs. However, the MD is computationally very demanding beyond

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

• –peptide conjugates and to gain more insight into the structure and dynamical behavior of the aggregates at finite temperatures, a theoretical methodology based on classical mechanical force fields and molecular dynamics simulations was developed [23]. Although molecular models based on classical mechanics

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