Related papers: Disassembling one-dimensional chains in molybdenum…
A unique 1D chain of sodium cluster containing (Na6) rings stabilized by a molybdenum containing metalloligand has been synthesized and characterized. DFT calculations show striking resemblance in their aromatic behaviour with the…
We report on a modified transfer technique for atomically thin materials integrated onto microelectromechanical systems (MEMS) for studying strain physics and creating strain-based devices. Our method tolerates the non-planar structures and…
The mobility of polymer chains in perfect polyethylene (PE) crystal was calculated as a function of temperature and chain length through Molecular dynamics (MD) in united atom approximation. The results demonstrate that the chain mobility…
One of the fascinating properties of the new families of two-dimensional crystals is their high stretchability and the possibility to use external strain to manipulate, in a controlled manner, their optical and electronic properties. Strain…
The state-of-the-art defect engineering techniques have paved the way to realize novel quantum phases out of pristine materials. Here, through density-functional calculations and model studies, we show that the chain-doped monolayer…
In the last decade atomically thin 2D materials have emerged as a perfect platform for studying and tuning light-matter interaction and electronic properties in nanostructures. The optoelectronic properties in layered materials such as…
Molybdenum borides were studied theoretically using first-principles calculations, empirical total energy model and global optimization techniques to determine stable crystal structures. Our calculations reveal the structures of known Mo-B…
We have performed Density Functional Theory (DFT) based calculations to investigate the effects of stacking patterns on the electronic and magnetic properties of several Nitride MXenes. MXenes, a relatively new addition to the family of…
Molybdenum disulfide (MoS$_2$) nanoribbons have attracted increased interest due to their properties which can be tailored by tuning their dimensions. Herein, we demonstrate the growth of highly crystalline quasi-one-dimensional (1D)MoS$_2$…
The ground state configurations and the \lq{}\lq{}normal\rq{}\rq{} mode spectra of a $quasi$-one-dimensional (Q1D) binary system of charged particles interacting through a screened Coulomb potential are presented. The minimum energy…
The electronic and vibrational properties and electron-phonon couplings of one-dimensional materials will be key to many prospective applications in nanotechnology. Dimensionality strongly affects these properties and has to be correctly…
The study of twisted two-dimensional (2D) materials, where twisting layers create moir\'e superlattices, has opened new opportunities for investigating topological phases and strongly correlated physics. While systems such as twisted…
Machine learning has proven to be a valuable tool to approximate functions in high-dimensional spaces. Unfortunately, analysis of these models to extract the relevant physics is never as easy as applying machine learning to a large dataset…
Two-dimensional (2D) transition metal carbides and nitrides, known as MXenes, possess unique physical and chemical properties, enabling diverse applications in fields ranging from energy storage to communication, catalysis, sensing,…
This paper is written as a brief introduction for beginning graduate students. The picture of electron waves moving in a cristalline potential and interacting weakly with each other and with cristalline vibrations suffices to explain the…
The studies of electronic effects in reduced dimensionality have become a frontier in nanoscience due to exotic and highly tunable character of quantum phenomena. Recently, a new class of 2D ultrathin Ln$X_2$ metalloxenes composed of a…
Some recent work pointed out the usefulness of taking a large-deviation perspective when trying to extract anything resembling a macroscopic order parameter from a computer simulation. In this paper we note that the end-to-end distance of…
The kinetics of aggregation in a monolayer of magnetic particles are studied using stochastic dynamics computer simulations. At low densities (<8% coverage) the equilibrium structure is made up of chains and rings; the primary mechanisms by…
The structural, elastic and electronic properties of two-dimensional (2D) titanium carbide/nitride based pristine (Tin+1Cn/Tin+1Nn) and functionalized MXenes (Tin+1CnT2/Tin+1NnT2, T stands for the terminal groups: -F, -O and -OH, n = 1, 2,…
A series of oxytetrahalides WO$X_4$ ($X$: a halogen element) that form quasi-one-dimensional chains is investigated using first-principles calculations. The crystal structures, electronic structures, as well as ferroelectric and…