The development of scanning probe microscopy (SPM) has enabled unprecedented scientific discoveries through high-resolution imaging. Simulations and theoretical analysis SPM images are equally important as obtaining experimental since their comparisons provide fruitful understandings the structures physical properties investigated systems. So far, image simulations conventionally based on quantum mechanical theories, which can take several days in tasks large-scale Here, we have developed a...

Topological theory has been recently applied in graphene nanoribbons (GNRs) and predicts the existence of topological quantum states junctions connecting GNRs different classes. Through periodic alignment along a GNR backbone, frontier electronic bands with tunable band gaps widths could be generated. In this work, we demonstrate evolution by fabricating structures hosting single junction, dimerized junctions, multiple coupled on-surface synthesis, which guarantees atomic precision these...

One of the contemporary challenges in materials science lies rapid screening and discovery. Experimental sample libraries can be generated by high-throughput parallel synthesis to map composition space for material discoveries. Molecular self-assembly on surfaces has proved a useful way construct nanostructures with interesting topologies or properties. Despite strong dependence molecular stoichiometry structures, preparations supramolecular surface have been far less explored. Here,...

Electron band degeneracies in momentum space give rise to exotic quantum phenomena that have sparked intense interest condensed matter physics and materials science. Nodal-lines─isolines k-space formed by the incidental touching of two bands share same energy but belong discrete eigenstates─arise presence symmetries preclude effective hybridization. Despite recent advances design, bottom-up assembly, engineering electronic states graphene nanomaterials, extension this approach access...

Triangulenes have attracted enormous interest in organic chemistry and materials science, but suffer from their high instability towards oxygen. Embedding heteroatoms into triangulenes provides a new class of ambient stable for various applications. However, [3]heterotriangulenes dominated the heteroatom-doped triangulenes, while higher homologues been rarely explored. In this work, we synthesize [4]heterotriangulene with three oxygen-boron-oxygen (OBO) segments incorporated zigzag edges....

Open-shell benzenoid polycyclic hydrocarbons (BPHs) are promising materials for future quantum applications. However, the search and realization of open-shell BPHs with desired properties is a challenging task due to gigantic chemical space BPHs, requiring new strategies both theoretical understanding experimental advancement. In this work, by building structure database through graphical enumeration, performing data-driven analysis, combining tight-binding mean-field Hubbard calculations,...

A double-chain structure was fabricated on Au (111) with a bromine-functionalized phenanthroline precursor. We reveal the competition between on-surface metal-ligand coordination and C-C coupling of precursor by scanning tunneling microscopy (STM) imaging density functional theory (DFT) calculations at molecular level. Our work provides an additional strategy for controlling polymerization, which is great relevance to construction novel nanostructures.

On-surface reaction has been shown as a powerful strategy to achieve atomically precise nanostructures. Numerous reactions have realized on surfaces with thermal annealing the primary excitation. In contrast, far fewer triggered by light despite its advantages due nonthermal process. This is possibly ascribed our limited understanding excitation mechanisms of on-surface photoinduced reactions. this work, we studied debrominated coupling using linearly polarized light. We successfully...

Computer vision as a subcategory of deep learning tackles complex tasks by dealing with data images. Molecular images exceptionally high resolution have been achieved thanks to the development techniques like scanning probe microscopy (SPM). However, extracting useful information from SPM image requires careful analysis which heavily relies on human supervision. In this work, we develop framework using an advanced computer algorithm, Mask R-CNN, address challenge molecule detection,...

The application of supramolecular chemistry on solid surfaces has received extensive attention in the past few decades. To date, combining experiments with quantum mechanical or molecular dynamic methods represents key strategy to explore self-assembled structures, which is, however, often laborious. Recently, machine learning (ML) become one most exciting tools material research, allowing for both efficiency and accuracy predicting properties. In this work, we constructed a graph neural...

Abstract Graphene nanoribbons (GNRs) have attracted great research interest because of their widely tunable and unique electronic properties. The required atomic precision GNRs can be realized via on-surface synthesis method. In this work, through a surface assisted reaction we longitudinally fused the pyrene-based graphene (pGNR) different lengths by pentagon ring junction, built molecular junction structure on Au (111). properties are studied scanning tunneling spectroscopy (STS) combined...

Materials with disordered structures may exhibit interesting properties. Metal–organic frameworks (MOFs) are a class of hybrid materials composed metal nodes and coordinating organic linkers. Recently, there has been growing interest in MOFs structural disorder the investigations amorphous on surfaces. Herein, we demonstrate bottom-up method to construct molecular networks surfaces by selecting two molecule linkers same symmetry but different sizes for preparing two-component samples...

A scalable on-chip single-photon source at telecommunications wavelengths is an essential component of quantum communication networks. In this work, we numerically construct a pulse-regulated based on optical parametric amplifier in nanocavity. Under the condition pulsed excitation, study photon statistics using Monte Carlo wave-function method. The results show that there exists optimum excitation pulse width for generating high-purity single photons, while brightness increases...

On-surface synthesis has been a subject of intensive research during the last decade. Various chemical reactions have developed on surfaces to prepare compounds and carbon nanostructures, most which are centered carbon-carbon bond formation. Despite vast progress so far, diversity functional groups in organic chemistry far less explored on-surface synthesis. Herein, we study surface-assisted ethers through homocoupling hydroxymethyl substituents Ag(111). By using two substituent...

Abstract Triangulenes have attracted enormous interest in organic chemistry and materials science, but suffer from their high instability towards oxygen. Embedding heteroatoms into triangulenes provides a new class of ambient stable for various applications. However, [3]heterotriangulenes dominated the heteroatom‐doped triangulenes, while higher homologues been rarely explored. In this work, we synthesize [4]heterotriangulene with three oxygen‐boron‐oxygen (OBO) segments incorporated zigzag...

Materials featuring disordered structures often exhibit unique properties. Metal-organic frameworks (MOFs) are a class of hybrid materials composed metal nodes and coordinating organic linkers [1] . Recently, there has been growing interests in MOFs with structural disorder, the investigations amorphous on surfaces [2] Herein, we demonstrate bottom-up method to construct molecular networks order-disorder transition by preparing two-component samples different stoichiometric ratios two...

Abstract Computer vision as a subcategory of deep learning tackles complex tasks by dealing with data images. Molecular images exceptionally high resolution have been achieved thanks to the development techniques like scanning probe microscopy (SPM). However, extracting useful information from SPM image requires careful analysis which heavily relies on human supervision. In this work, we develop framework using an advanced computer algorithm, Mask R‐CNN, address challenge molecule detection,...

Synthesis of nanographenes (NGs) with structural precision has attracted enormous interest in organic chemistry and materials science. However, their ordered two-dimensional (2D) self-assembled structures on surfaces, which are great importance for the future nanotechnologies, remain challenging. In this work, embedding heteroatoms (oxygen-boron-oxygen) into zigzag edges NGs is proven as a useful strategy to afford 2D self-assemblies based upon intermolecular hydrogen bonding. We have thus...

Open-shell benzenoid polycyclic hydrocarbons (BPHs) are promising materials for future quantum applications. However, the search and realization of open-shell BPHs with desired properties is a challenging task due to gigantic chemical space BPHs, requiring new strategies both theoretical understanding experimental advancement. In this work, by building structure database through graphical enumeration, performing data-driven analysis, combining tight-binding mean-field Hubbard calculations,...