相关论文: Local Probe Structure Isomerization in a One-Dimen…
Triangulenes are prototypical examples of open-shell nanographenes. Their magnetic properties, arising from the presence of unpaired $\pi$ electrons, can be extensively tuned by modifying their size and shape or by introducing heteroatoms.…
We study the effects of insulating oxides in their crystalline forms on the energy band structure of monolayer and bilayer graphene using a \textit{first principles} density functional theory based electronic structure method and a local…
This research delves into the synthesis and characterization of novel liquid crystal compounds derived from benzo[b]Ithiophene cores, focusing on their potential applications in microwave technology. Two synthetic strategies were developed…
It is now well established that the homogenization of a periodic array of parallel dielectric fibers with suitably scaled high permittivity can lead to a (possibly) negative frequency-dependent effective permeability. However this result…
Infrared spectroscopy (IR) and quantum chemistry calculations that are based on the density functional theory (DFT) have been used to study the structure, molecular interactions of the nematic and twist-bend phases for thioether-linked…
Lateral inhomogeneities in the formation of 2-dimensional electron gases (2DEG) directly influence their electronic properties. Understanding their origin is an important factor for fundamental interpretations, as well as high quality…
The direct experimental probing of locally varying lattice parameters and anisotropic lattice deformations in atomic multilayers is extremely challenging. Here, we develop a new combined numerical/graphical method for the analysis of…
The self-assembly of anisotropic patchy particles with triangular shape was studied by experiments and computer simulations. The colloidal particles were synthesized in a two-step seeded emulsion polymerization process, and consist of a…
In this work we undertake a comprehensive numerical study of the ground state structures and optical absorption spectra of isomers of B$_{12}$ cluster. Geometry optimization was performed at the coupled-cluster-singles-doubles (CCSD) level…
The device applications of plasmonic systems such as graphene and two dimensional electron gases (2DEGs) in III-V heterostructures include terahertz detectors, mixers, oscillators and modulators. These two dimensional (2D) plasmonic systems…
By using first-principles calculations, we propose that ZrSiO can be looked as a three-dimensional (3D) oxide weak topological insulator (TI) and its single layer is a long-sought-after 2D oxide TI with a band gap up to 30 meV. Calculated…
Controlling selectivity of reactions is a quest in chemistry. Here, we demonstrate reversible and selective bond formation and dissociation promoted by tip-induced reduction-oxidation reactions on a surface. Molecular rearrangements leading…
Structural changes in a glass due to deformation are subtle and difficult to quantify using conventional imaging and diffraction techniques. Additionally, transmission electron microscopy (TEM) sample preparation using energetic ions often…
On-surface synthesis has paved the way towards the fabrication and characterization of conjugated carbon-based molecular materials that exhibit {\pi}-magnetism such as triangulenes. Aza-triangulene, a nitrogen-substituted derivative, was…
Non-planar aromatic molecules are interesting systems for organic electronics and optoelectronics applications due to their high stability and electronic properties. By using scanning tunneling microscopy and spectroscopy, we investigated…
We present a simple and general method for construction of localized orbitals to describe electronic structure of extended periodic metals and insulators as well as confined systems. Spatial decay of these orbitals is found to exhibit…
Dirac plasmons in graphene are very sensitive to the dielectric properties of the environment. We show that this can be used to probe the structure and composition of van der Waals heterostructures (vdWh) put underneath a single graphene…
We study the scissors mode (orbital M1 excitations) in small Na clusters, triaxial metal clusters ${\rm Na}_{12}$ and ${\rm Na}_{16}$ and the close-to-spherical ${{\rm Na}_9}^+$, all described in DFT with detailed ionic background. The…
Nitrogen heteroatom doping into a triangulene molecule allows tuning its magnetic state. However, the synthesis of the nitrogen-doped triangulene (aza-triangulene) has been challenging. Herein, we report the successful synthesis of…
Using low-temperature scanning tunneling microscopy, we demonstrate an unambiguous 1-D system that surprisingly undergoes a CDW instability on a metallic substrate. Our ability to directly and quantitatively measure the structural…