Related papers: Surface state engineering of molecule-molecule int…
We employ first-principles density functional theory (DFT) calculations to investigate the structural, electronic, and catalytic properties of biphenylene supported on various metal substrates. The substrates considered are the (111)…
Hybridized molecule/metal interfaces are ubiquitous in molecular and organic devices. The energy level alignment (ELA) of frontier molecular levels relative to the metal Fermi level (EF) is critical to the conductance and functionality of…
Subsurface oxygen in oxide-derived copper catalysts significantly influences CO$_2$ activation. However, its effect on the molecular charging process, the key to forming the CO$_2^{\delta-}$ intermediate, remains poorly understood. We…
Single magnetic molecules may be the smallest functional magnets. An electric-field controllable spin state of magnetic molecules is of fundamental importance for applications while its realization remains challenging. To date the observed…
Electric double layers (EDL) with counterions only, say electrons with the elementary charge $-e$, in thermal equilibrium at the inverse temperature $\beta$ are considered. In particular, we study the effect of the surface charge modulation…
Surface-bound electric charge on polymer materials can strongly influence droplet behaviour and solid-liquid charge transfer, but the mechanisms and the means to control these effects remain unclear. In this work, we systematically…
Lubrication forces depend to a high degree on elasticity, texture, charge, chemistry, and temperature of the interacting surfaces. Therefore, by appropriately designing surface properties, we may tailor lubrication forces to reduce…
Electronic level alignment at the interface between an adsorbed molecular layer and a semiconducting substrate determines the activity and efficiency of many photocatalytic materials. Standard density functional theory (DFT) based methods…
Photo-induced charge transfer of positive and negative charges across the interface between an ordered organic semiconductor and a polymeric insulator is observed in the field-effect experiments. Immobilization of the transferred charge in…
The ion distribution of electrolytes near interfaces with dielectric contrast has important consequences for electrochemical processes and many other applications. To date, most studies of such systems have focused on geometrically simple…
A method has been developed to inject mobile charges at the surface of organic molecular crystals, and the DC transport of field-induced holes has been measured at the surface of pentacene single crystals. To minimize damage to the soft and…
To harness the true potential of topological insulators as quantum materials for information processing, it is imperative to maximise topological surface state conduction, while simulateneously improving their quantum coherence. However,…
Dopant-based quantum computing implementations often require the dopants to be situated close to an interface to facilitate qubit manipulation with local gates. Interfaces not only modify the energies of the bound states but also affect…
There are various methods for modeling phase transformations in materials science, including general classes of phase-field methods and reactive diffusion methodologies, which most importantly differ in their treatment of interface energy.…
The fabrication of nanomaterials involves self-ordering processes of functional molecules on inorganic surfaces. To obtain specific molecular arrangements, a common strategy is to equip molecules with functional groups. However, focusing on…
Manufacturing new soft materials with specific optical, mechanical and magnetic properties is a significant challenge. Assembling and manipulating colloidal particles at fluid interfaces is a promising way to make such materials. We use…
At model water--vapor and water--solid interfaces, molecular ordering leads to charge oscillations and, thereby, to a spatially varying electrostatic potential. Atomistic simulations indicate that such ordering leads to an electric…
Electronic excitation energy transfer along a molecular wire depends on the relative orientation of the electronic transition dipole moments of neighboring chromophores. In porphycenes this orientation is changed upon double proton transfer…
The energetic landscape at the interface between electron donating and accepting molecular materials favors efficient conversion of intermolecular charge-transfer states (CTS) into free charge carriers in high-performance organic solar…
On the basis of a quantum microscopic approach we study the cooperative effects induced by the dipole-dipole interaction in an ensemble of point-like impurity centers located near a charged perfectly conducting surface. We analyze the…