Related papers: Pentacene multilayers on Ag(111) surface
Atomic and electronic structures of TiO_2(110) surface with possible adsorptional, substitutional and interstitial Au or Pt elemental impurities at full and one-sixth monolayer concentrations were investigated by density functional theory…
We present computer simulations of liquid and solid phases of condensed methane at pressures below 25 GPa, between 150 and 300 K, where no appreciable molecular dissociation occurs. We used molecular dynamics (MD) and metadynamics…
We have theoretically studied the stability and reconstruction of (111) surfaces of Au, Pt, and Cu. We have calculated the surface energy, surface stress, interatomic force constants, and other relevant quantities by ab initio electronic…
We investigate the adsorption of cobalt phthalocyanine (CoPc) molecules on a thin layer of cobalt oxide grown on Ir(100). To that end we compare the results of low-temperature scanning tunneling microscopy (STM) with those of ab-initio…
We extend the phase field crystal (PFC) framework to quantitative modeling of polycrystalline graphene. PFC modeling is a powerful multiscale method for finding the ground state configurations of large realistic samples that can be further…
We studied the persistent photoconductivity (PPC) effect in AlGaN/AlN/GaN heterostructures with two different Al-compositions (x=0.15 and x=0.25). The two-dimensional electron gas formed at the AlN/GaN heterointerface was characterized by…
Starphenes are attractive compounds due to their characteristic physicochemical properties that are inherited from acenes, making them interesting compounds for organic electronics and optics. However, the instability and low solubility of…
We suggest a 3D phase field model to describe 3D cell spreading on a flat substrate. The model is a simplified version of a minimal model that was developed in [1]. Our model couples the order parameter $u$ with 3D polarization…
A quasi-2D semiconductor carbon allotrope called tetrahexcarbon, also named tetragraphene, was recently proposed featuring an unusual structure combining squared and hexagonal rings. Mechanical and electronic properties of tetragraphene…
The dissociative adsorption of methane on variously oxidized Pd, Pt and Pd-Pt surfaces is investigated using density-functional theory, as a step towards understanding the combustion of methane on these materials. For Pd-Pt alloys, models…
We present the growth morphology, the long range ordering, and the evolution of the valence band electronic states of ultra-thin films of copper phthalocyanine (CuPc) deposited on the Au(110)-(1x2) reconstructed surface, as a function of…
On-surface metal-organic coordination provides a promising way for synthesizing different two-dimensional lattice structures that have been predicted to possess exotic electronic properties. Using scanning tunneling microscopy (STM) and…
The electronic structure of molecules on metal surfaces is largely determined by hybridization and screening by the substrate electrons. As a result, the energy levels are significantly broadened and molecular properties, such as vibrations…
We present a method for density-functional modeling of metallic overlayers grown on metallic supports. It offers a tool to study nanostructures and combines the power of self-consistent pseudopotential calculations with the simplicity of a…
The film growth of Mn$_3$O$_4$(001) films on Ag(001) up to film thicknesses of almost seven unit cells of Mn$_3$O$_4$ has been monitored using a complementary combination of near-edge X-ray absorption fine structure spectroscopy (NEXAFS),…
The acene series represents a unique model system to investigate the intriguing electronic properties of extended pi electron structures in the one-dimensional limit, which are important for applications in electronics and spintronics and…
This work reports the peculiar properties of a graphene film prepared by the chemical vapor deposition (CVD) of ethylene in high vacuum on a well oriented and carefully cleaned Pt(111) crystal surface maintained at high temperature. In-situ…
A mean field method to study heteroepitaxial thin film growth is applied to growth, intermixing and surface reconstructions of $Au$ on $Ag(110)$. The results are in accordance with experimentally observed ``burrowing'' at submonolayer…
Scanning tunneling microscopy (STM) and spectroscopy (STS) in combination with density functional theory (DFT) calculations are employed to study the surface and subsurface properties of the metastable phase of the phase change material…
Precise understanding of the electronic structures of optically dark triplet-triplet multiexcitons that are the intermediate states in singlet fission (SF) continues to be a challenge. This is particularly true for intramolecular singlet…