Related papers: TCNQ self-assembly driven by molecular coverage ov…
The adsorption of molecules on surfaces affects the surface dipole and thus changes in the work function may be expected. The effect in change of work function is particularly strong if charge between substrate and adsorbate is involved.…
Density functional theory calculations have been carried out to investigate single-layer phosphorene functionalized with two kinds of organic molecules, i.e. an electrophilic molecule tetracyano-p-quinodimethane (TCNQ) as electron acceptor…
The adsorption of benzene on the Si(100) surface is studied theoretically using the self-consistent van der Waals density functional (vdW-DF) method. The adsorption energies of two competing adsorption structures, butterfly (BF) and…
The results are presented of a detailed combined experimental and theoretical investigation of the influence of coadsorbed electron-donating alkali atoms and the prototypical electron acceptor molecule TCNQ…
Two-dimensional boron monolayer (borophene) stands out from the two-dimensional atomic layered materials due to its structural flexibility, tunable electronic and mechanical properties from a large number of allotropic materials. The…
A quantitative structural investigation is reported, aimed at resolving the issue of whether substrate adatoms are incorporated into the monolayers formed by strong molecular electron acceptors deposited onto metallic electrodes. A…
Accurate modeling of electronic and structural properties of organic molecule-metal interfaces are challenging problems because of the complicated electronic distribution of molecule and screening of charges at the metallic surface. This is…
The research of two-dimensional (2D) materials with atomic-scale thicknesses and unique optical properties has become a frontier in photonics and electronics. Borophene, a newly reported 2D material provides a novel building block for…
The interaction of the strong electron-acceptor tetracyanoethylene (TCNE) with the Cu(100) surface has been studied with scanning tunneling microscopy experiments and first-principles density functional theory calculations. We compare two…
The adsorption of benzene and C60 on graphene and boron nitride (BN) is studied using density functional theory with the non-local correlation functional vdW-DF. By comparing these systems we can systematically investigate their adsorption…
Advances in hybrid organic/inorganic architectures for optoelectronics can be achieved by understanding how the atomic and electronic degrees of freedom cooperate or compete to yield the desired functional properties. Here we show how…
Coordination polymerization leads to various metal-organic frameworks (MOFs) in which symmetrical metal nodes exposed to nano voids lead to unique physical properties and chemical functionalities. One of the challenges towards their…
A complex interplay between the crystal structure and electron behavior within borophene renders this material an intriguing 2D system with many of its electronic properties still undiscovered. Experimental insight into those properties is…
Two different adsorption configurations of benzene on the Si(001)-(2x1) surface, the tight-bridge and butterfly structures, were studied using density functional theory. Several exchange and correlation functionals were used, including the…
The inclusion and encapsulation of terthiophene (T3) molecules inside zigzag single-walled carbon nanotubes (CNTs) is addressed by density functional calculations. We consider the T3 molecule inside five semiconducting CNTs with diameters…
Two-dimensional (2D) structures of boron atoms so called borophene, have recently attracted remarkable attention. In a latest exciting experimental study, a hydrogenated borophene structure was realized. Motivated by this success, we…
We have performed charge transfer phase formation studies on the donor/acceptor system bis(ethylendithio)tetrathiafulvalene,(BEDT-TTF)/tetracyanoquinodimethane,(TCNQ) by means of physical vapor deposition. We prepared donor/acceptor bilayer…
Organic charge-transfer complexes (CTCs) formed by strong electron acceptor and strong electron donor molecules are known to exhibit exotic effects such as superconductivity and charge density waves. We present a low-temperature scanning…
The adsorption properties of free base 5,10,15,20-tetrakis(p-cyanophenyl)porphyrin (2H-TCNPP) on thin films of rock salt (rs) CoO(100) on Au(111) was studied in ultra-high vacuum by a combination of low-temperature scanning tunneling…
By using first-principles calculations, we investigated the effects of graphene/boron nitride (BN) encapsulation, surface functionalization by metallic elements (K, Al, Mg and typical transition metals) and molecules…