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The stability of a single-walled carbon nanotube placed on top of a catalytic nickel nanoparticle is investigated by means of molecular dynamics simulations. As a case study, we consider the $(12,0)$ nanotube consisting of 720 carbon atoms…
We review some recent results and conjectures saying that, roughly speaking, periodic cyclic homology of a smooth non-commutative algebraic variety should carry all the additional "motivic" structures possessed by the usual de Rham…
Determining the stability of chemical compounds is essential for advancing material discovery. In this study, we introduce a novel deep neural network model designed to predict a crystal's formation energy, which identifies its stability…
The atomic structure of Ni64.5Zr35.5 metallic glass has been investigated by molecular dynamics (MD) simulations. The calculated structure factors from the MD glassy sample at room temperature agree well with the X-ray diffraction (XRD) and…
We report on the crystallographic structure of penta-twinned gold nanoparticles. Although gold typically exhibits a face-centered cubic (fcc) lattice, other phases have been reported in some nanoscale systems. We show that the…
Mr. C. Stephanos posed the following question in the Interm\'ediaire des Math\'ematiciens: "Do there exist polyhedra with invariant facets that are susceptible to an infinite family of transformations that only alter solid angles and…
We apply a new technique for ab initio phase determination [Acta Crystallogr. Sect. A, A55, 48 (1999)] to solve for the average structure of the icosahedral (i) phase of AlPdMn. After an introduction to the crystallographic phase problem…
Recently, continuum elasticity theory has been applied to explain the shape transition of icosahedral viral capsids - single-protein-thick crystalline shells - from spherical to buckled/faceted as their radius increases through a critical…
We extend the results on decoherence in the thermodynamic limit [M. Frasca, Phys. Lett. A {\bf 283}, 271 (2001)] to general Hamiltonians. It is shown that N independent particles, initially properly prepared, have a set of observables…
In continuation of our work in [A.P. Gantapara et al., Phys. Rev. Lett. 111, 015501 (2013)], we investigate here the thermodynamic phase behavior of a family of truncated hard cubes, for which the shape evolves smoothly from a cube via a…
The iron carbide $Fe_3C$ is studied by the first-principle density functional theory. It is shown that the crystal structure with the carbon disposition in a prismatic environment has the lowest total energy and the highest energy of…
Taking a representation-theoretic viewpoint, we construct a continuous associahedron motivated by the realization of the generalized associahedron in the physical setting. We show that our associahedron shares important properties with the…
A construction method for duplex cage structures with icosahedral sym- metry made out of single-stranded DNA molecules is presented and applied to an icosidodecahedral cage. It is shown via a mixture of analytic and computer techniques that…
By combining first principles transition state location and molecular dynamics simulation, we unambiguously identify a carbon atom approaching induced bridging metal structure formation on Cu (111) surface, which strongly modify the carbon…
We investigate the equilibrium geometry and electronic structure of Mo$_{12}$S$_{9}$I$_{9}$ nanowires using ab initio Density Functional calculations. The skeleton of these unusually stable nanowires consists of rigid, functionalized Mo…
The search strategy or the finding of new effects for heavy neutrinos often relies on their different decay channels to detectable particles. In particular in this work we study the decay of a Majorana neutrino with interactions obtained…
The antiferromagnetic Heisenberg model on icosahedral symmetry $I_{h}$ fullerene clusters exhibits unconventional magnetic properties, despite the lack of anisotropic interactions. At the classical level, and for number of sites $n \leq…
Concentrated solid--solution alloys (CSAs) in single--phase form have recently garnered considerable attention owing to their potential for exceptional irradiation resistance. This computational study delves into the intricate interplay of…
Metallenes are atomically thin, nonlayered two-dimensional materials. While they have appealing properties, their isotropic metallic bonding makes their stabilization difficult and presents considerable challenges to their synthesis and…
In the electronic packaging and energy storage sectors, the study of Cu6Sn5 intermetallic compound (IMC) is getting more attention. At temperatures above 186 oC, this IMC exists in a hexagonal closed packed (HCP) crystalline structure.…