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Polymorphism, the phenomenon that a species can exist in many discrete forms, is common in nature, such as hair colors in an animal species, flower colors in a tree species, and blood types in humans, etc. In materials science, it refers to…
In the presence of a non-adsorbing polymer, monodisperse rod-like particles assemble into colloidal membranes, which are one rod-length thick liquid-like monolayers of aligned rods. Unlike 3D edgeless bilayer vesicles, colloidal monolayer…
When pristine material surfaces are exposed to air, highly reactive broken bonds can promote the formation of surface oxides with structures and properties differing greatly from bulk. Determination of the oxide structure, however, is often…
We suggest that electromagnetic chirality, generally displayed by 3D or 2D complex chiral structures, can occur in 1D patterned composites whose components are achiral. This feature is highly unexpected in a 1D system which is geometrically…
Hexagonal boron nitride (h-BN) is unique among two-dimensional materials, with a large band gap (~6 eV) and high thermal conductivity (>400 W/m/K), second only to diamond among electrical insulators. Most electronic studies to date have…
The alkali halides, known as ionic crystals, have the NaCl-type or CsCl-type structure as the ground state. We study the structural, vibrational, and electronic properties of two-dimensional (2D) ionic crystals from first-principles. Two…
Hexagonal boron nitride (h-BN) is a two dimensional (2D) layered insulator with superior dielectric performance that offers excellent interaction with other 2D materials (e.g. graphene, MoS2). Large-area h-BN can be readily grown on…
The crystal structure and chemical bonding of magnetron-sputtering deposited nickel carbide Ni$_{1-x}$C$_{x}$ (0.05$\leq$x$\leq$0.62) thin films have been investigated by high-resolution X-ray diffraction, transmission electron microscopy,…
We use ab initio simulations to study the static and dynamic properties of a sodium borosilicate liquid with composition 3Na_2O-B_2O_3-6SiO_2, i.e. a system that is the basis of many glass-forming materials. In particular we focus on the…
Large-area two-dimensional (2D) materials for technical applications can now be produced by chemical vapor deposition (CVD). Unfortunately, grain boundaries (GBs) are ubiquitously introduced as a result of the coalescence of grains with…
Direct comparison of scanning tunneling microscopy and high resolution core level photo-emission experiments provides a rationale for the mechanism of formation of a two dimensional (2D) binary alloy (1/3 mono-layer (ML) Sn(1-…
Modeling the atomic structure of amorphous materials has long been a critical challenge in materials science. Recent advances in monolayer amorphous materials enable direct observation of their atomic structures, paving the way for a better…
We demonstrate the self-assembly of C$_{60}$ and pentacene (Pn) molecules into acceptor-donor heterostructures which are well-ordered and -- despite the high degree of symmetry of the constituent molecules -- {\it chiral}. Pn was deposited…
The emerging ferroelectric properties of two-dimensional (2D) heterostructures are at the forefront of science and prospective technology. In moir\'e bilayers, twisting or heterostructuring causes local atomic reconstruction, which even at…
Conclusive crystal structure determination of the high pressure phases of hydrogen remains elusive due to lack of core electrons and vanishing wave vectors, rendering standard high-pressure experimental methods moot. Ab-initio DFT…
Aiming to improve fabrication protocols for boron nitride and graphene (h-BNG) lateral heterostructures, we studied the growth of h-BNG thin films on platinum and their behavior in an oxygen environment. We employed a surface science…
Static and dynamic changes induced by adsorption of atomic hydrogen on the NiAl(110) lattice at 130 K have been examined as a function of adsorbate coverage. Adsorbed hydrogen exists in three distinct phases. At low coverages the hydrogen…
Biological molecules can form hydrogen bonds between nearby residues, leading to helical secondary structures. The associated reduction of configurational entropy leads to a temperature dependence of this effect: the "helix-coil…
Atomic-level structure of solids is typically determined by techniques such as X-ray and electron diffraction,1, 2, 3, 4 which are sensitive to atomic positions. It is hardly necessary to mention the impact that these techniques have had on…
Nanotubes show great promise for miniaturizing advanced technologies. Their exceptional physical properties are intimately related to their morphological and crystal structure. Circumferential faceting of multiwalled nanotubes reinforces…