Related papers: Solution-based alkyne-azide coupling on functional…
We report on the electronic properties of GaN$(1\bar{1}00)$ and $(0001)$ surfaces after three different and subsequent device processing compatible cleaning steps: HCl etching, annealing at $400$ $^\circ$C in N$_2$ atmosphere, and O$_2$…
A strong trend for quantum based technologies and applications follows the avenue of combining different platforms to exploit their complementary technological and functional advantages. Micro and nano-mechanical devices are particularly…
Graphane is graphene fully hydrogenated from both sides, forming a 1x1 structure, where all C atoms are in sp3 configuration. In silicene, the Si atoms are in a mix-sp2/sp3 configuration, it is therefore natural to imagine silicane in…
The structure of an Al(111)3x3-Si surface was examined by combining data from positron diffraction and core-level photoemission spectroscopy. Analysis of the diffraction rocking curves indicated that the overlayer had a flat honeycomb…
The interaction of silicene with Si, C, H, O, Ti atoms along with H$_2$, H$_2$O and O$_2$ molecules are investigated and the induced functionalities thereof are analyzed using first principles density functional theory. Si adatom initially…
The existing silicon-carbide-on-insulator photonic platform utilizes a thin layer of silicon dioxide under silicon carbide to provide optical confinement and mode isolation. Here, we replace the underneath silicon dioxide layer with a…
Chemical processes taking place on ice-grain mantles are pivotal to the complex chemistry of interstellar environments. In this study, we conducted a comprehensive analysis of the catalytic effects of an amorphous solid water (ASW) surface…
We have developed a classical two- and three-body interaction potential to simulate the hydroxylated, natively oxidised Si surface in contact with water solutions, based on the combination and extension of the Stillinger-Weber potential and…
Silicene, the two-dimensional allotrope of silicon, is predicted to exist in a low-buckled honeycomb lattice, characterized by semimetallic electronic bands with graphenelike energy-momentum dispersions around the Fermi level (represented…
Using the recently developed multistate mapping approach to surface hopping (multistate MASH) method combined with SA(3)-CASSCF(12,12)/aug-cc-pVDZ electronic structure calculations, the gas-phase isotropic ultrafast electron diffraction…
Ti$_3$C$_2$T$_x$ is a leading compound within the MXenes family and can find host in widespread applications. It is synthesized by selectively etching layers from the Ti$_3$AlC$_2$ precursor, and this process typically introduces surface…
Large aromatic carbon nanostructures are cornerstone materials due to their increasingly active role in functional devices, but their synthesis in solution encounters size and shape limitations. New on-surface strategies facilitate the…
Building on our earlier study, we examine the kinetic barriers to decomposition of alane, AlH$_3$, on the Si(001) surface, using the nudged elastic band (NEB) approach within DFT. We find that the initial decomposition to AlH with two H…
Using low energy electron diffraction (LEED), Auger electron spectroscopy (AES), scanning tunnelling microscopy (STM) and high resolution photo-electron spectroscopy (HR-PES) techniques we have studied the annealing effect of one silicon…
Enhanced EV market penetration requires durability of the battery with high energy throughput. For long-term cycle stability of silicon-graphite anode capable of high energy density, the reversible redox reactions are crucial. Here, we…
Radiation-hard silicon sensors used in high-energy physics require a high electric field and are susceptible to surface breakdown. This study aims to improve the understanding of the underlying mechanisms by developing new methods to probe…
The extent of hydrogen coverage of the Si(001)c(4x2) surface in the presence of hydrogen gas has been studied with dispersion corrected density functional theory. Electronic energy contributions are well described using a hybrid functional.…
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 present new atomistic models of amorphous silicon (a-Si) and hydrogenated amorphous silicon (a-Si:H) surfaces. The a-Si model included 4096 atoms and was obtained using local orbital density functional theory. By analyzing a slab model…
The work is focused on the characterization of a long-range interacting complex in the reaction between atomic oxygen, in its ground state O(3P) and acrylonitrile CH2CHCN, also known as vinyl cyanide or cyano ethylene, through electronic…