ALKAUSKAS BARATOFF BRUDER PDF

In contrast, in lyotropic liquid crystals, no significant spectral aberration has been observed. These results indicate a fundamental physicochemical difference between the intermolecular interactions that prevail in thermotropic and lyotropic liquid crystals. In ethane the facts of a staggered equilibrium structure and a 2. A distinction between the competing models is that steric interactions primarily depend on the distance between interacting atoms, whereas hyperconjugation depends also on the symmetry orientation of the interacting orbitals.

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The mechanism of adsorption of the 1,4,5,8-naphthalene-tetracarboxylic-dianhydride molecule on the Ag surface is elucidated on the basis of extensive density functional theory calculations. This molecule, together with its perylene counterpart 3,4,9,10—perylene-tetracarboxylic-dianhydride PTCDA , are archetype organic semiconductors investigated experimentally over the past 20 years.

The adsorption energy in the most stable site is 0. COVID has impacted many institutions and organizations around the world, disrupting the progress of research. Through this difficult time APS and the Physical Review editorial office are fully equipped and actively working to support researchers by continuing to carry out all editorial and peer-review functions and publish research in the journals as well as minimizing disruption to journal access. We appreciate your continued effort and commitment to helping advance science, and allowing us to publish the best physics journals in the world.

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To address this, we have been improving access via several different mechanisms. Learn about our response to COVID , including freely available research and expanded remote access support. Site-selective adsorption of naphthalene-tetracarboxylic-dianhydride on Ag : First-principles calculations Audrius Alkauskas, Alexis Baratoff, and C.

Bruder Phys. B 73 , — Published 13 April Abstract The mechanism of adsorption of the 1,4,5,8-naphthalene-tetracarboxylic-dianhydride molecule on the Ag surface is elucidated on the basis of extensive density functional theory calculations. Issue Vol. Authorization Required. Log In. Figure 2 Total electron density for the top site upper row and density differences for all four adsorption sites.

Right: averages over the [ ] direction. Figure 3 Color online Top: Contours of the total electron density left and of the electron density difference right in a plane 0. Sign up to receive regular email alerts from Physical Review B. Journal: Phys. X Rev. A Phys. B Phys. C Phys. D Phys. E Phys. Research Phys. Beams Phys. ST Accel. Applied Phys. Fluids Phys. Materials Phys. ST Phys. Physics Phys. Series I Physics Physique Fizika.

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