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

• structure with every second water molecule bound to the metal surface via the oxygen atom. The other water molecules have one hydrogen atom either pointing away from the surface (Hup) or towards the surface (Hdown). In such an arrangement the adsorption energy related to one H2O in the gas phase is higher

Structural and magnetic properties of ternary Fe_1–xMn_xPt nanoalloys from first principles

• Markus E. Gruner and
• Peter Entel

Beilstein J. Nanotechnol. 2011, 2, 162–172, doi:10.3762/bjnano.2.20

• the energy related to internal lattice defects, such as twin boundaries, by deliberate design of the alloy composition. This could effectively disfavor multiply twinned morphologies, while the resulting trends can be monitored on the electronic level in the framework of large scale density functional