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Experimental and theoretical studies of manganese deposition on graphene/Ni(111) shows that a thin ferromagnetic Ni3Mn layer, which is protected by the graphene overlayer, is formed upon Mn intercalation. The electronic bands of graphene…
The attachment of well-defined charge transfer agents to the surface of nanomaterials is an efficient strategy to control their charge density and also to tune their optical, electrical, and physicochemical properties. Particularly…
The electronic properties of graphene decorated with Ni, Co, Cu and Zn adatoms is studied with the density functional theory approach. Within the analysis the spin-orbit interaction is taken into account. We focus on the case when the…
Silver-doped ZnO nanoparticles were successfully fabricated at $400\,^{\circ}\mathrm{C}$ via a simple and rapid method based on short time solid state milling and calcination of precursor powders. The effect of Ag dilute doping on the…
Quantum geometry of electronic wavefunctions results in fascinating topological phenomena. A prominent example is the intrinsic anomalous Hall effect (AHE) in which a Hall voltage arises in the absence of an applied magnetic field. The AHE…
Twisted graphene systems have draw significant attention due to the discoveries of various correlated and topological phases. In particular, recently the alternating twisted trilayer graphene is discovered to exhibit unconventional…
Interconnect materials with ultralow dielectric constant, and good thermal and mechanical properties are crucial for the further miniaturization of electronic devices. Recently, it has been demonstrated that ultrathin amorphous boron…
We study thermoelectric devices where a single 18-annulene molecule is connected to metallic zigzag graphene nanoribbons (ZGNR) via highly transparent contacts that allow for injection of evanescent wave functions from ZGNRs into the…
We have investigated the temperature-dependent morphology and composition changes occurring during a controlled self-assembling of thin Au film on the Gallium arsenide (001) surface utilizing electron microscopy at nano and atomic levels.…
It is a general challenge to design highly active or selective earth-abundant metals for catalytic hydrogenation. Here, we demonstrated an effective computational approach based on inverse molecular design theory to deterministically search…
Efficient third-order nonlinearities of the Zinc Oxide and Al-doped Zinc Oxide were studied by Third Harmonic Generation (Third Harmonic Generation) Maker fringes to establish the effect Aluminum of Aluminum doping(Al-doping) on the cubic…
We propose a new allotrope of graphane, named as tricycle graphane,with a 4up/2down UUUDUD hydrogenation in each hexagonal carbon ring,which is different from previously proposed allotropes with UUDUUD(boat-1) and UUUUDD (boat-2) types of…
We present a comprehensive study of the energetics and magnetic properties of ZnO clusters doped with 3d transition metals (TM) using ab initio density functional calculations in the framework of generalized gradient approximation + Hubbard…
The simultaneous combination of scanning probe methods (tunnelling and force microscopies, STM and AFM) is a unique way to get an information about crystallographic and electronic structure of the studied surface. Here we apply these…
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…
It is shown that in antiferromagnetic open or closed corrals of magnetic adatoms grown on surfaces, the attachment of a single extra adatom anywhere in the corral impacts on the geometrical topology of the nanosystem and generates complex…
Charge transfer from a metal substrate stabilizes honeycomb borophene, whose electron deficit would otherwise spoil the hexagonal order of a $\pi$-bonded 2D atomic network. However, the coupling between the substrate and the boron overlayer…
The realization of $p$-type doping in wide-band-gap oxide semiconductors remains a major challenge, particularly in $\beta-Ga_2O_3$ where nitrogen has long been considered a potential acceptor dopant but has consistently failed to produce…
The modular nature and unique electronic properties of two-dimensional (2D) covalent organic frameworks (COFs) make them an attractive option for applications in catalysis, optoelectronics, and spintronics. The fabrications of such devices…
The edge-functionalization of graphene nanoplatelets (GnP) was carried out exploiting diazonium chemistry, aiming at the synthesis of edge decorated nanoparticles to be used as building blocks in the preparation of engineered nanostructured…