On the structure of grain/interphase boundaries and interfaces

• K. Anantha Padmanabhan and
• Herbert Gleiter

Beilstein J. Nanotechnol. 2014, 5, 1603–1615, doi:10.3762/bjnano.5.172

• % lower, but the enthalpy and the kinetic stability were higher compared with the melt-quenched glass variant. The rule of thumb that thermal stability is proportional to density is violated. (With a qualification “as long as the nature of the bonding between atoms does not change”, the above rule of

Nanoscale patterning of a self-assembled monolayer by modification of the molecule–substrate bond

• Cai Shen and
• Manfred Buck

Beilstein J. Nanotechnol. 2014, 5, 258–267, doi:10.3762/bjnano.5.28

• perfection [24][28][29][30], as a consequence of the specific molecular architecture characterised by an aromatic moiety linked to the thiol head group by a short aliphatic chain (see Figure 1a). Designing the molecules such that different factors that determine the enthalpy of the system compete to some

Confinement dependence of electro-catalysts for hydrogen evolution from water splitting

• Mikaela Lindgren and
• Itai Panas

Beilstein J. Nanotechnol. 2014, 5, 195–201, doi:10.3762/bjnano.5.21

• perfect electro-catalyst would exhibit an enthalpy change of 0 eV for the HER under ambient conditions. Moreover, it is inferred that a perfect electro-catalyst, which passes the HER into this hydroxylated interface via Equation 6 prior to the subsequent H2 release under ambient conditions, must display

• Equation 6. (c) The product in Equation 6 is displayed, including MX coordination to the additional oxygen ion replacing the hydride ion and the released grain boundary H2. (d) Hydride-proton recombination energies for H2 release into said interface (dashed black line at 1.1 eV), enthalpy change for H2

Deformation-induced grain growth and twinning in nanocrystalline palladium thin films

• Aaron Kobler,
• Jochen Lohmiller,
• Jonathan Schäfer,
• Michael Kerber,
• Anna Castrup,
• Ankush Kashiwar,
• Patric A. Gruber,
• Karsten Albe,
• Horst Hahn and
• Christian Kübel

Beilstein J. Nanotechnol. 2013, 4, 554–566, doi:10.3762/bjnano.4.64

• loaded with twin boundaries with an average spacing of 4 nm. All samples were then annealed for 1 ns at 500 K to minimize the enthalpy. Successive uniaxial straining simulations were carried out with a strain rate of 108 s−1. The evolution of defects during straining was extracted, using a dislocation

Nanoglasses: a new kind of noncrystalline materials

• Herbert Gleiter

Beilstein J. Nanotechnol. 2013, 4, 517–533, doi:10.3762/bjnano.4.61

• shown to be important for the stability and enthalpy of glasses. In fact, such a process has been shown to lead to a “structural arrest” [40] if the energy reduction due to the interfacial delocalization is less than the energy required to replace the relaxed stable structure of the glassy clusters by a

Molecular dynamics simulations of mechanical failure in polymorphic arrangements of amyloid fibrils containing structural defects

• Hlengisizwe Ndlovu,
• Alison E. Ashcroft,
• Sheena E. Radford and
• Sarah A. Harris

Beilstein J. Nanotechnol. 2013, 4, 429–440, doi:10.3762/bjnano.4.50

• binding free energy of the intersheet interface and also the enthalpy of the fibril complex devoid of solvent molecules. The three polymorphs of SNNFGAILSS sequence fibrils in the Class1-P (red), Class2-P (green) and Class6-AP (blue) symmetry-packing classes. (a) Models before the molecular dynamics

Influence of the solvent on the stability of bis(terpyridine) structures on graphite

• Daniela Künzel and
• Axel Groß

Beilstein J. Nanotechnol. 2013, 4, 269–277, doi:10.3762/bjnano.4.29

• advantage of the fact that BTP molecules on the surface and in solution replace approximately the same amount of solvent molecules. Hence, we determine the free enthalpy of adsorption from the solvent according to the scheme illustrated in Figure 2, i.e., it is evaluated as the difference of the free

• enthalpy of the molecule adsorbed at the substrate/solvent interface minus the free enthalpy of the molecule dissolved above the substrate/solvent interface: We also determine free enthalpies instead of free energies, in order to remain consistent with our previous thermodynamics calculations that we want

• enthalpy of the dissolved molecule , the free enthalpy of the solvent alone , and the enthalpy of the isolated molecule Emol according to This procedure neglects effects due to the volume change of the solvent when the molecule is dissolved. However, due to the large number of solvent molecules included in

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

• high tensile strain rates by amorphisation [2] attributed to the kinetic energy of atoms exceeding the enthalpy of fusion [3]. Also, a near-surface nanodisturbance path, where, instead of conventional displacive plasticity, nanoscopic areas of plastic shear accommodate the stress, was reported for Ag

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

• -sheets took place. The relative enthalpies of formation for these structures during the run were monitored, in order to track the system relaxation. The lowest relative enthalpy of formation was observed for structure III. Relative to structure III, structures I, II and IV have an additional enthalpy of

• that hydrophilic interlayer contacts and an antiparallel arrangement of the β-sheets are the factors that lead to a gain in enthalpy of formation. However, in our case because of the specific geometry of the molecules, the aggregation pattern based on antiparallel β-sheets and hydrophilic interlayer

• contact (Figure 14, system IV) leads to the loss of close packing between the thiophene moieties and thus becomes energetically unfavorable. Both obtained single-layer periodic arrangements and two of the double-layer structures with minimal enthalpy of formation (arrangements (II) and (III)) were used to

Review and outlook: from single nanoparticles to self-assembled monolayers and granular GMR sensors

• Alexander Weddemann,
• Inga Ennen,
• Anna Regtmeier,
• Camelia Albon,
• Annalena Wolff,
• Katrin Eckstädt,
• Nadine Mill,
• Michael K.-H. Peter,
• Jochen Mattay,
• Carolin Plattner,
• Norbert Sewald and
• Andreas Hütten

Beilstein J. Nanotechnol. 2010, 1, 75–93, doi:10.3762/bjnano.1.10

• drops below a critical threshold, the number of seeds remains constant and the existing seeds continue to grow. From a thermodynamic point of view, nucleation seeds are formed once the nucleation energy barrier is exceeded. The free enthalpy ΔG is composed of surface contributions GS and the bulk

• enthalpy GV: where R denotes the particle radius. The first summand describes the influence of the surface with γ the specific free surface energy. We always have γ > 0 and, thus, the nucleation process cannot be initiated due to surface effects. The second term refers to volume contributions with ΔGV the

• free enthalpy difference between the solved monomer and the unit volume crystal. If ΔGV > 0, solved monomers are energetically more favorable and, therefore, no nucleation seeds will be formed. For the synthesis of nanoparticles, it is, therefore, necessary to have ΔGV < 0 such that GS < |GV|. By