相关论文: Modification of the charge and magnetic order of a…
The reconfiguration of soft, deformable particles upon adsorption at the interface between two fluids underpins many aspects of their dynamics and interactions, ultimately controlling the macroscopic properties of particle monolayers of…
The Self-Assembly of Nano-Objects (SANO) code we implemented demonstrates the ability to predict the molecular self-assembly of different structural motifs by tuning the molecular building blocks as well as the metallic substrate. It…
We report the synthesis and characterization of molecular rectifying diodes on silicon using sequential grafting of self-assembled monolayers of alkyl chains bearing a pi group at their outer end (Si/sigma-pi/metal junctions). We…
Adsorption of a molecule or group with an atom which is less electronegative than oxygen (O) and directly interacting with the surface is very relevant to development of PtM (M=3d-transition metal) catalysts with high activity. Here, we…
Surface adsorption, which is often coupled with surface dissolution, is generally unpredictable on alloys due to the complicated alloying and dissolution effects. Herein, we introduce the electronic gradient and cohesive properties of…
Atomic-scale precision control of magnetic interactions facilitates a synthetic spin order useful for spintronics, including advanced memory and quantum logic devices. Conventional modulation of synthetic spin order has been limited to…
The surface a thin-film is attached to and the surrounding monolayer causes geometrical confinement of a interrogated molecule; we look at the base case of a SC$_{18}H_{37}$ in a SC$_{18}H_{37}$ monolayer on Au[111]. Normal mode analysis…
Engineering of magnetic heterostructures for spintronic applications has entered a new phase, driven by the recent discoveries of topological materials and exfoliated van der Waals materials. Their low-dimensional properties can be…
The formation of a metal/PTCDA (3, 4, 9, 10-perylenetetracarboxylic dianhydride) interface barrier is analyzed using weak-chemisorption theory. The electronic structure of the uncoupled PTCDA molecule and of the metal surface is calculated.…
The quantum interaction between molecules and electrode s material at molecules-electrode interfaces is a major ingredient in the electronic transport properties of organic junctions. Driven by the coupling strength between the two…
We study the spatial dependence of the order parameter near surfaces belonging to the universality class of the ordinary transition. Special attention is paid to the influence of a small surface magnetic field h_1 at and above the bulk…
Effects of the surface exchange anisotropy on ordering of ferromagnetic films are studied for the exactly solvable classical spin-vector model with D \to \infty components. For small surface anisotropy \eta'_s << 1 (defined relative to the…
The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density…
We investigate the electronic structure and several properties, and topological character, of the cubic time-reversal invariant intermetallic compounds PbPd$_3$ and SnPd$_3$ using density functional theory based methods. These compounds…
We study the magnetic properties of the adatom systems on a semiconductor surface Si(111):\{C,Si,Sn,Pb\} - ($\sqrt{3} \times \sqrt{3}$). On the basis of all-electron density functional theory calculations we construct effective low-energy…
X-ray absorption spectroscopy (XAS) as well as x-ray magnetic circular dichroism (XMCD) and magnetization of hybrid pyrochlore Eu2-xFexTi2O7 were investigated, where the rare earth Eu (4f) was replaced with transition metal Fe (3d) to…
We employ reactive molecular-beam epitaxy to synthesize the metastable perovskite SrIrO$_{3}$ and utilize {\it in situ} angle-resolved photoemission to reveal its electronic structure as an exotic narrow-band semimetal. We discover…
Codeposition of two molecular species [CuPc (donor) and PFP (acceptor)] on noble metal (111) surfaces leads to the self-assembly of an ordered mixed layer with maximized donor-acceptor contact area. The main driving force behind this…
Magnetic topological semimetals have attracted intense attention recently since these materials carry a great promise for potential applications in novel spintronic devices. Here, we report an intimate interplay between lattice, Eu magnetic…
We present recent Monte Carlo results on surfaces of bcc-structured binary alloys which undergo an order-disorder phase transformation in the bulk. In particular, we discuss surface order and surface induced disorder at the bulk transition…