相关论文: Using Topology to Predict Electrides in the Solid …
The first-principles band theory paradigm has been a key player not only in the process of discovering new classes of topologically interesting materials, but also for identifying salient characteristics of topological states, enabling…
The stability of chemically complex nanoparticles is governed by an immense configurational space arising from heterogeneous local atomic environments across surface and interior regions. Efficiently identifying low-energy configurations…
A first-principles based methodology for efficiently and accurately finding thermodynamically stable and metastable atomic structures is introduced and benchmarked. The approach is demonstrated for gas-phase metal-oxide clusters in…
Porous electrodes are an integral part of many electrochemical devices since they have high porosity to maximize electrochemical transport and high surface area to maximize activity. Traditional porous electrode materials are typically…
Identifying local structural motifs and packing patterns of molecular solids is a challenging task for both simulation and experiment. We demonstrate two novel approaches to characterize local environments in different polymorphs of…
Supported metal nanoparticle (NP) catalysts are vital for the sustainable production of chemicals, but their design and implementation are limited by the ability to identify and characterize their structures and atomic sites that are…
This study introduces a straightforward electrode design featuring sharp edges with a curvature of a few hundred nanometers in radius, with which both ion accumulation and nanoparticle deposition can be observed under an alternating…
Nanoscale topological polar textures promise new functionalities for ferroelectric memories and logic, yet their three-dimensional structure and mesoscale organization remain experimentally inaccessible. Here we introduce depth-resolved…
Electronic and topological properties of materials are derived from the interplay between crystalline symmetry and dimensionality. Simultaneously introducing 'forbidden' symmetries via quasiperiodic ordering with low-dimensionality into a…
Gel electrophoresis is a powerful experimental method to probe the topology of DNA and other biopolymers. While there is a large body of experimental work which allows us to accurately separate different topoisomers of a molecule, a full…
Surfaces are at the frontier of every known solid. They provide versatile supports for functional nanostructures and mediate essential physicochemical processes. Being intimately related with 2D materials, interfaces and atomically thin…
Charged (nano)particles confined in electrodynamic traps can evolve into strongly correlated Coulomb systems which are the subject of current investigation. Exciting physical phenomena associated to Coulomb systems are reported such as…
Materials with tunable topological features, simple crystal structure and flexible synthesis, are in extraordinary demand towards technological exploitation of unique properties of topological nodal points. The controlled design of the…
Electrides are ionic crystals with electrons acting as anions occupying well-defined lattice sites. These exotic materials have attracted considerable attention in recent years for potential applications in catalysis, rechargeable…
Lithium, a prototypical simple metal under ambient conditions, has a surprisingly rich phase diagram under pressure, taking up several structures with reduced symmetry, low coordination numbers, and even semiconducting character with…
Confined samples of liquid crystals are characterized by a variety of topological defects and can be exposed to external constraints such as extreme confinements with nontrivial topology. Here we explore the intrinsic structure of smectic…
We demonstrate in this paper that the recently discovered infinite-layer (IL) nickelates have much in common with a class of materials known as electrides. Oxide based electrides are compounds in which topotactic removal of loosely bound…
Successful scientific applications of large-scale molecular dynamics often rely on automated methods for identifying the local crystalline structure of condensed phases. Many existing methods for structural identification, such as Common…
The homotopy theory of topological defects is a powerful tool for organizing and unifying many ideas across a broad range of physical systems. Recently, experimental progress has been made in controlling and measuring colloidal inclusions…
Understanding the relationship between the microscopic structure and topology of a material and its macroscopic properties is a fundamental challenge across a wide range of systems. Here, we investigate the viscoelasticity of DNA nanostar…