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The fabrication of well-defined, low-dimensional diamondoid-based materials is a promising approach for tailoring diamond properties such as superconductivity. On-surface self-assembly of halogenated diamondoids under ultrahigh vacuum…
Functional properties of nanomaterials strongly depend on their surface atomic structure, but they often become largely different from their bulk structure, exhibiting surface reconstructions and relaxations. However, most of the surface…
Magnetic topological semimetals (TSMs) are topological quantum materials with broken time-reversal symmetry (TRS) and isolated nodal points or lines near the Fermi level. Their topological properties would typically reveal from the…
Recently synthesized Porous 12-Atom-Wide Armchair Graphene Nanoribbons Nano Lett. 2024, 24, 10718-10723 exhibit tunable properties through periodic porosity, enabling precise control over their electronic, optical, thermal, and mechanical…
Nature harbors crystals of dimensionality ($d$) only up to three. Here we introduce the notion of \emph{projected topological branes} (PTBs): Lower-dimensional branes embedded in higher-dimensional parent topological crystals, constructed…
The synthesis of porous, lattice, or microstructure geometries has captured the attention of many researchers in recent years. Implicit forms, such as triply periodic minimal surfaces (TPMS) has captured a significant attention, recently,…
Chirality is an inherent characteristics of some objects in nature. In magnetism chiral magnetic textures can be formed in systems with broken inversion symmetry and due to an antisymmetric magnetic interaction, known as…
A mixed basis approach based on density functional theory is employed for low dimensional systems. The basis functions are taken to be plane waves for the periodic direction multiplied by B-spline polynomials in the non-periodic direction.…
On-surface synthesis enables the fabrication of graphene nanoribbons (GNRs) with atomic precision, allowing their electronic, optical, and magnetic properties to be tuned by engineering edge structure and width. Progress on the synthesis of…
Three-dimensional nanoarchitectures are widely used across various areas of physics, including spintronics, photonics, and superconductivity. In this regard, thin curved 3D membranes are especially interesting for applications in nano- and…
Two-dimensional (2D) materials, such as graphene, transition metal dichalcogenides (TMDs), and hBN, exhibit intriguing properties that are sensitive to their atomic-scale structures and can be further enriched through van der Waals (vdW)…
Particle-based shape modeling (PSM) is a popular approach to automatically quantify shape variability in populations of anatomies. The PSM family of methods employs optimization to automatically populate a dense set of corresponding…
Diamondoids are a unique form of carbon nanostructure best described as hydrogen-terminated diamond molecules. Their diamond-cage structures and tetrahedral sp3 hybrid bonding create new possibilities for tuning electronic band gaps,…
Based on first-principles simulations and calculations, we explore the evolution of crystal structure, electronic structure and transport properties of quasi 2D layered PdS2 under uniaxial stress and hydrostatic pressure. The coordination…
The regular polyhedra have the highest order of 3D symmetries and are exceptionally at- tractive templates for (self)-assembly using minimal types of building blocks, from nano-cages and virus capsids to large scale constructions like glass…
Near-surface nitrogen-vacancy centres are critical to many diamond-based quantum technologies such as information processors and nanosensors. Surface defects play an important role in the design and performance of these devices. The…
Thermoset resin-based composite materials are widely used in the aerospace industry, mainly due to their high stiffness-to-weight and strength-to-weight ratios. A major issue with the use of thermoset resins in fiber composites is the…
Nucleation and its mechanism of diamond on titanium substrates under very low pressure was studied using hot-filament chemical vapor deposition. Very high nucleation rates and densities (10^8-10^{10} cm^{-2}) were obtained under 1 torr,…
We give a uniform and elementary treatment of many classical and new triply periodic minimal surfaces in Euclidean space, based on a Schwarz-Christoffel formula for periodic polygons in the plane. Our surfaces share the property that…
We introduce a novel concept, the minimal molecular surface (MMS), as a new paradigm for the theoretical modeling of biomolecule-solvent interfaces. When a less polar macromolecule is immersed in a polar environment, the surface free energy…