Tailoring Vibrational Signature and Functionality of 2D-Ordered Linear-Chain Carbon-Based Nanocarriers for Predictive Performance Enhancement of High-End Energetic Materials.

A recently proposed, game-changing transformative energetics concept based on predictive synthesis and preprocessing at the nanoscale is considered as a pathway towards the development of the next generation of high-end nanoenergetic materials for future multimode solid propulsion systems and deep-space-capable small satellites. As a new door for the further performance enhancement of transformative energetic materials, we propose the predictive ion-assisted pulse-plasma-driven assembling of the various carbon-based allotropes, used as catalytic nanoadditives, by the 2D-ordered linear-chained carbon-based multicavity nanomatrices serving as functionalizing nanocarriers of multiple heteroatom clusters. The vacant functional nanocavities of the nanomatrices available for heteroatom doping, including various catalytic nanoagents, promote heat transfer enhancement within the reaction zones.

Local entanglement and string order parameter in dimerized models.

In this letter, we propose an application of string order parameter (SOP), commonly used in quantum spin systems, to identify symmetry-protected topological phase (SPT) in fermionic systems in the example of the dimerized fermionic chain. As a generalized form of dimerized model, we consider a one-dimensional spin-1/2 XX model with alternating spin couplings. We employ Jordan-Wigner fermionization to map this model to the spinless Su-Schrieffer-Heeger fermionic model (SSH) with generalized hopping signs.

Alkali Metal Intercalation in MXene/Graphene Heterostructures: A New Platform for Ion Battery Applications.

The adsorption and diffusion of Na, K, and Ca atoms on MXene/graphene heterostructures of MXene systems ScC(OH), TiCO, and VCO are systematically investigated by using first-principles methods. We found that alkali metal intercalation is energetically favorable and thermally stable for TiCO/graphene and VCO/graphene heterostructures but not for ScC(OH). Diffusion kinetics calculations showed the advantage of MXene/graphene heterostructures over sole MXene systems as the energy barriers are halved for the considered alkali metals.

In pursuit of barrierless transition metal dichalcogenides lateral heterojunctions.

There is an increasing need to understand interfaces between two-dimensional materials to realize an energy efficient boundary with low contact resistance and small heat dissipation. In this respect, we investigated the impact of charge and substitutional atom doping on the electronic transport properties of the hybrid metallic-semiconducting lateral junctions, formed between metallic (1T and 1T ) and semiconducting (1H) phases of MoS by means of first-principles and non-equilibrium Green function formalism based calculations. Our results clearly revealed the strong influence of the type of interface and crystallographic orientation of the metallic phase on the transport properties of these systems.

A distinct correlation between the vibrational and thermal transport properties of group VA monolayer crystals.

The investigation of thermal transport properties of novel two-dimensional materials is crucially important in order to assess their potential to be used in future technological applications, such as thermoelectric power generation. In this respect, the lattice thermal transport properties of the monolayer structures of group VA elements (P, As, Sb, Bi, PAs, PSb, PBi, AsSb, AsBi, SbBi, P3As1, P3Sb1, P1As3, and As3Sb1) with a black phosphorus like puckered structure were systematically investigated by first-principles calculations and an iterative solution of the phonon Boltzmann transport equation. Phosphorene was found to have the highest lattice thermal conductivity, κ, due to its low average atomic mass and strong interatomic bonding character.

Rich complex behaviour of self-assembled nanoparticles far from equilibrium.

A profoundly fundamental question at the interface between physics and biology remains open: what are the minimum requirements for emergence of complex behaviour from nonliving systems? Here, we address this question and report complex behaviour of tens to thousands of colloidal nanoparticles in a system designed to be as plain as possible: the system is driven far from equilibrium by ultrafast laser pulses that create spatiotemporal temperature gradients, inducing Marangoni flow that drags particles towards aggregation; strong Brownian motion, used as source of fluctuations, opposes aggregation. Nonlinear feedback mechanisms naturally arise between flow, aggregate and Brownian motion, allowing fast external control with minimal intervention. Consequently, complex behaviour, analogous to those seen in living organisms, emerges, whereby aggregates can self-sustain, self-regulate, self-replicate, self-heal and can be transferred from one location to another, all within seconds.

Analysis of defects on BN nano-structures using high-resolution electron microscopy and density-functional calculations.

Cubic boron nitride (c-BN) nucleation takes place on hexagonal boron nitride (h-BN) layers growing perpendicular to the substrate surface during thin film synthesis. Studies focused on the nucleation of the cubic phase suggest the possibility that transient phases and/or defects on these h-BN structures have a role in sp3-bonded cubic phase nucleation. In this study, we have investigated the nature, energetics, and structure of several possible defects on BN basal planes, including point defects, 4-, and 5-fold BN rings, that may possibly match the experimentally observed transient phase fine structure.