A van der Waals density functional study of adenine on graphite: Single molecular adsorption and overlayer binding

Kristian Berland; Svetla D. Chakarova-Kack; Valentino R. Cooper; David C. Langreth; Elsebeth Schroder

Home/Archive/arXiv

arXiv · 1009.5793

A van der Waals density functional study of adenine on graphite: Single molecular adsorption and overlayer binding

Kristian Berland·Svetla D. Chakarova-Kack·Valentino R. Cooper·David C. Langreth·Elsebeth Schroder

View original source ↗Read source document ↗Export metadata ↓

Abstract

The adsorption of an adenine molecule on graphene is studied using a first-principles van der Waals functional (vdW-DF) [Dion et al., Phys. Rev. Lett. 92, 246401 (2004)]. The cohesive energy of an ordered adenine overlayer is also estimated. For the adsorption of a single molecule, we determine the optimal binding configuration and adsorption energy by translating and rotating the molecule. The adsorption energy for a single molecule of adenine is found to be 711 meV, which is close to the calculated adsorption energy of the similar-sized naphthalene. Based on the single molecular binding configuration, we estimate the cohesive energy of a two-dimensional ordered overlayer. We find a significantly stronger binding energy for the ordered overlayer than for single-molecule adsorption.

Explore related subjects

cond-mat.soft cond-mat.mtrl-sci

Keep this discovery

Explore connections, maps & timelines

BibTeX RIS

Kristian Berland, Svetla D. Chakarova-Kack, Valentino R. Cooper, David C. Langreth, Elsebeth Schroder. 2010-09-29. A van der Waals density functional study of adenine on graphite: Single molecular adsorption and overlayer binding. https://arxiv.org/abs/1009.5793

Cite the original work for its findings. Save a collection to share your selection of sources.

KEEP EXPLORING

Related papers

arXiv2026

Deformation and organization of droplet-encapsulated soft beads

Many biological, culinary, and engineering processes lead to the co-encapsulation of several soft particles within a liquid interface. In these situations the particles are bound together by the capillary forces that deform them and influence their biological or rheological properties. Here, we introduce an experimental approach to encapsulate a controlled number of soft beads within aqueous droplets in oil. These droplet-encapsulated gels are manipulated in a deformable microfluidic device to merge them and modify the liquid fraction. In the dry limit the contact surface between the hydrogels is found to be determined by the elastocapillary number $E_c$, with the contact radius following a $E_c^{1/3}$ dependence, indicating that the deformation increases for soft or small particles. When multiple beads are co-encapsulated within a single droplet they can be arranged into linear or three-dimensional aggregates that remain at a local energy minimum.

cond-mat.soft↗

arXiv2026

Flexoelectricity-driven softening of bend elasticity leads to spontaneous chiral symmetry breaking in a polar fluid

The origin of the recently observed spontaneous chiral symmetry breaking in polar fluids composed of achiral molecules is an unsolved problem, raising fundamental questions about how heliconical structures emerge in such systems. Here, we investigate the pretransitional fluctuations leading to the formation of the spontaneously chiral twist-bend ferroelectric nematic phase using dielectric spectroscopy, light scattering, and small-angle X-ray scattering. We observe simultaneous softening of the bend elastic constant and the emergence of a collective dielectric mode on approaching the transition. By developing a theoretical model, we show that these phenomena are signatures of a flexoelectricity-driven transition arising from the coupling between electric polarization and bend deformation.

cond-mat.soft↗

arXiv2026

Taylor dispersion in a soft tube

Diffusion of a solute along a tube is enhanced by hydrodynamic flow, a phenomenon known as Taylor dispersion. In microfluidic applications, the compliance of the tube boundaries modifies the hydrodynamic flow and thus solutal transport. Here, we develop the theory of solutal dispersion in a soft, axisymmetric tube where the tube walls respond to the hydrodynamic pressure through a Winkler response. By deriving the modified macro-transport equation for the solutal concentration dynamics based on multiple-time-scale analysis, we explore the influence of softness on solutal transport for steady and pulsatile configurations. Our main finding is that softness enhances the effective advection velocity and dispersion coefficient, which might have practical implication in biology and microfluidic technology.

cond-mat.soft↗