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Unravelling Morphological and Topological Energy Contributions of Metal Nanoparticles.

ABSTRACT: Metal nanoparticles (NPs) are ubiquitous in many fields, from nanotechnology to heterogeneous catalysis, with properties differing from those of single-crystal surfaces and bulks. A key aspect is the size-dependent evolution of NP properties toward the bulk limit, including the adoption of different NP shapes, which may bias the NP stability based on the NP size. Herein, the stability of different Pd_n NPs (n = 10-1504 atoms) considering a myriad of shapes is investigated by first-principles energy optimisation, leading to the determination that icosahedron shapes are the most stable up to a size of ca. 4 nm. In NPs larger than that size, truncated octahedron shapes become more stable, yet a presence of larger {001} facets than the Wulff construction is forecasted due to their increased stability, compared with (001) single-crystal surfaces, and the lower stability of {111} facets, compared with (111) single-crystal surfaces. The NP cohesive energy breakdown in terms of coordination numbers is found to be an excellent quantitative tool of the stability assessment, with mean absolute errors of solely 0.01 eV·atom^-1, while a geometry breakdown allows only for a qualitative stability screening.

SUBMITTER: Vega L

PROVIDER: S-EPMC8746323 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Tunable Topological Energy Bands in 2D Dialkali-Metal Monoxides.

Project description:2D materials with nontrivial energy bands are highly desirable for exploring various topological phases of matter, as low dimensionality opens unprecedented opportunities for manipulating the quantum states. Here, it is reported that monolayer (ML) dialkali-metal monoxides, in the well-known 2H-MoS2 type lattice, host multiple symmetry-protected topological phases with emergent fermions, which can be effectively tuned by strain engineering. Based on first-principles calculations, it is found that in the equilibrium state, ML Na2O is a 2D double Weyl semimetal, while ML K2O is a 2D pseudospin-1 metal. These exotic topological states exhibit a range of fascinating effects, including universal optical absorbance, super Klein tunneling, and super collimation effect. By introducing biaxial or uniaxial strain, a series of quantum phase transitions between 2D double Weyl semimetal, 2D Dirac semimetal, 2D pseudospin-1 metal, and semiconductor phases can be realized. The results suggest monolayer dialkali-metal monoxides as a promising platform to explore fascinating physical phenomena associated with novel 2D emergent fermions.

| S-EPMC7029633 | biostudies-literature

Unravelling the Potential Cytotoxic Effects of Metal Oxide Nanoparticles and Metal(Loid) Mixtures on A549 Human Cell Line.

Project description:Humans are typically exposed to environmental contaminants' mixtures that result in different toxicity than exposure to the individual counterparts. Yet, the toxicology of chemical mixtures has been overlooked. This work aims at assessing and comparing viability and cell cycle of A549 cells after exposure to single and binary mixtures of: titanium dioxide nanoparticles (TiO2NP) 0.75-75 mg/L; cerium oxide nanoparticles (CeO2NP) 0.0.75-10 ?g/L; arsenic (As) 0.75-2.5 mg/L; and mercury (Hg) 5-100 mg/L. Viability was assessed through water-soluble tetrazolium (WST-1) and thiazolyl blue tetrazolium bromide (MTT) (24 h exposure) and clonogenic (seven-day exposure) assays. Cell cycle alterations were explored by flow cytometry. Viability was affected in a dose- and time-dependent manner. Prolonged exposure caused inhibition of cell proliferation even at low concentrations. Cell-cycle progression was affected by TiO2NP 75 mg/L, and As 0.75 and 2.5 ?g/L, increasing the cell proportion at G0/G1 phase. Combined exposure of TiO2NP or CeO2NP mitigated As adverse effects, increasing the cell surviving factor, but cell cycle alterations were still observed. Only CeO2NP co-exposure reduced Hg toxicity, translated in a decrease of cells in Sub-G1. Toxicity was diminished for both NPs co-exposure compared to its toxicity alone, but a marked toxicity for the highest concentrations was observed for longer exposures. These findings prove that joint toxicity of contaminants must not be disregarded.

| S-EPMC7153484 | biostudies-literature

Spin Energy Contributions of the Kinetic Energy Density in the Stabilization of the Metal-Ligand Interactions.

Project description:The kinetic energy (KE) density plays an essential role in the stabilization mechanism of covalent, polar covalent, and ionic bondings; however, its role in metal-ligand bindings remains unclear. In a recent work, the energetic contributions of the spin densities α and β were studied to explain the geometrical characteristics of a series of metal-ligand complexes. Notably, the KE density was found to modulate/stabilize the spin components of the intra-atomic nucleus-electron interactions within the metal in the complex. Here, we investigate the topographic properties of the spin components of the KE density for a family of high-spin hexa-aquo complexes ([M(H2O)6]2+) to shed light on the stabilization of the metal-ligand interaction. We compute the Lagrangian, G(r), and Hamiltonian, K(r), KE densities and analyze the evolution of its spin components in the formation of two metal-ligand coordination complexes. We study Kα/β(r) along the metal-oxygen (M-O) internuclear axis as a function of the metal. Our results indicate that K(r) is a more distance-sensitive quantity compared to G(r) as it displays topographic features at larger M-O distances. Furthermore, K(r) allows one to identify the predominant interaction mechanism in the complexes.

| S-EPMC11229002 | biostudies-literature

Coarse grained models reveal essential contributions of topological constraints to the conformational free energy of RNA bulges.

Project description:Recent studies have shown that simple stereochemical constraints encoded at the RNA secondary structure level significantly restrict the orientation of RNA helices across two-way junctions and yield physically reasonable distributions of RNA 3D conformations. Here we develop a new coarse-grain model, TOPRNA, that is optimized for exploring detailed aspects of these topological constraints in complex RNA systems. Unlike prior models, TOPRNA effectively treats RNAs as collections of semirigid helices linked by freely rotatable single strands, allowing us to isolate the effects of secondary structure connectivity and sterics on 3D structure. Simulations of bulge junctions show that TOPRNA captures new aspects of topological constraints, including variations arising from deviations in local A-form structure, translational displacements of the helices, and stereochemical constraints imposed by bulge-linker nucleotides. Notably, these aspects of topological constraints define free energy landscapes that coincide with the distribution of bulge conformations in the PDB. Our simulations also quantitatively reproduce NMR RDC measurements made on HIV-1 TAR at low salt concentrations, although not for different TAR mutants or at high salt concentrations. Our results confirm that topological constraints are an important determinant of bulge conformation and dynamics and demonstrate the utility of TOPRNA for studying the topological constraints of complex RNAs.

| S-EPMC3983386 | biostudies-literature

Insight into the Topological Nodal Line Metal YB2 with Large Linear Energy Range: A First-Principles Study.

Project description:The presence of one-dimensional (1D) nodal lines, which are formed by band crossing points along a line in the momentum space of materials, is accompanied by several interesting features. However, in order to facilitate experimental detection of the band crossing point signatures, the materials must possess a large linear energy range around the band crossing points. In this work, we focused on a topological metal, YB2, with phase stability and a P6/mmm space group, and studied the phonon dispersion, electronic structure, and topological nodal line signatures via first principles. The computed results show that YB2 is a metallic material with one pair of closed nodal lines in the kz = 0 plane. Importantly, around the band crossing points, a large linear energy range in excess of 2 eV was observed, which was rarely reported in previous reports that focus on linear-crossing materials. Furthermore, YB2 has the following advantages: (1) An absence of a virtual frequency for phonon dispersion, (2) an obvious nontrivial surface state around the band crossing point, and (3) small spin-orbit coupling-induced gaps for the band crossing points.

| S-EPMC7503759 | biostudies-literature

Unravelling Alkali-Metal-Assisted Domain Distribution of Quasi-2D Perovskites for Cascade Energy Transfer toward Efficient Blue Light-Emitting Diodes.

Project description:Solution processable quasi-2D (Q-2D) perovskite materials are emerging as a promising candidate for blue light source in full-color display applications due to their good color saturation property, high brightness, and spectral tunability. Herein, an efficient energy cascade channel is developed by introducing sodium bromide (NaBr) in phenyl-butylammonium (PBA)-containing mixed-halide Q-2D perovskites for a blue perovskite light-emitting diode (PeLED). The incorporation of alkali metal contributes to the nucleation and growth of Q-2D perovskites into graded distribution of domains with different layer number <n>. The study of excitation dynamics by transient absorption (TA) spectroscopy confirms that NaBr induces more Q-2D perovskite phases with small n number, providing a graded energy cascade pathway to facilitate more efficient energy transfer processes. In addition, the nonradiative recombination within the Q-2D perovskites is significantly suppressed upon Na+ incorporation, as validated by the trap density estimation. Consequently, the optimized blue PeLEDs manifest a peak external quantum efficiency (EQE) of 7.0% emitting at 486 nm with a maximum luminance of 1699 cd m-2 . It is anticipated that these findings will improve the understanding of alkali-metal-assisted optimization of Q-2D perovskites and pave the way toward high-performance blue PeLEDs.

| S-EPMC9284168 | biostudies-literature

High-performance nanoscale topological energy transduction.

Project description:The realization of high-performance, small-footprint, on-chip inductors remains a challenge in radio-frequency and power microelectronics, where they perform vital energy transduction in filters and power converters. Modern planar inductors consist of metallic spirals that consume significant chip area, resulting in low inductance densities. We present a novel method for magnetic energy transduction that utilizes ferromagnetic islands (FIs) on the surface of a 3D time-reversal-invariant topological insulator (TI) to produce paradigmatically different inductors. Depending on the chemical potential, the FIs induce either an anomalous or quantum anomalous Hall effect in the topological surface states. These Hall effects direct current around the FIs, concentrating magnetic flux and producing a highly inductive device. Using a novel self-consistent simulation that couples AC non-equilibrium Green functions to fully electrodynamic solutions of Maxwell's equations, we demonstrate excellent inductance densities up to terahertz frequencies, thus harnessing the unique properties of topological materials for practical device applications.

| S-EPMC5532281 | biostudies-literature

Morphological Evolution of Noble Metal Nanoparticles in Chloroform: Mechanism of Switching on/off by Protic Species.

Project description:The morphological stability/morphological reshaping of noble metal nanoparticles are studied experimentally in order to unravel the chemical mechanisms lying beneath. Gold and silver nanoparticles (AuNPs and AgNPs, respectively) formed in chloroformic environment are used, as model synthetic systems, to study phenomena of morphological change. The morphological evolution of NPs that follows their formation, is characterized by spectroscopy (UV-Visible, Raman and FTIR) and TEM (Transmission Electron Microscopy). The change of NP morphology involves the increase of the average NP size and the broadening of size distribution, in a close resemblance with the effect characteristically obtained from the Ostwald ripening. The effect of the poor solvating properties of chloroform in stabilizing small charged species (H+, Ag+, Au+) as well as the principle of electroneutrality of matter are analyzed in order to formulate a feasible reaction scheme consisting of a three-step processes: the generation of soluble intermediary species by corrosion of nanoparticles, the diffusion of intermediary species from one nanoparticle to another, and the re-deposition process involving the reduction of intermediary species. This basic reaction scheme is used as hypothesis to plan and perform experiments, which reveal that molecular oxygen dissolved in the dispersive medium can drive NP corrosion, however, protic species are also required as co-reactant. The polarity of the hydrogen bond and the ligand properties of the anions produced by deprotonation are feature of the protic species that enable/disable the corrosion and, in turn, the NP morphological evolution.

| S-EPMC4754205 | biostudies-literature

Topological superconductivity in monolayer transition metal dichalcogenides.

Project description:Theoretically, it has been known that breaking spin degeneracy and effectively realizing spinless fermions is a promising path to topological superconductors. Yet, topological superconductors are rare to date. Here we propose to realize spinless fermions by splitting the spin degeneracy in momentum space. Specifically, we identify monolayer hole-doped transition metal dichalcogenide (TMD)s as candidates for topological superconductors out of such momentum-space-split spinless fermions. Although electron-doped TMDs have recently been found superconducting, the observed superconductivity is unlikely topological because of the near spin degeneracy. Meanwhile, hole-doped TMDs with momentum-space-split spinless fermions remain unexplored. Employing a renormalization group analysis, we propose that the unusual spin-valley locking in hole-doped TMDs together with repulsive interactions selectively favours two topological superconducting states: interpocket paired state with Chern number 2 and intrapocket paired state with finite pair momentum. A confirmation of our predictions will open up possibilities for manipulating topological superconductors on the device-friendly platform of monolayer TMDs.

| S-EPMC5394266 | biostudies-literature

Competing Energy Scales in Topological Superconducting Heterostructures.

Project description:Artificially engineered topological superconductivity has emerged as a viable route to create Majorana modes. In this context, proximity-induced superconductivity in materials with a sizable spin-orbit coupling has been intensively investigated in recent years. Although there is convincing evidence that superconductivity may indeed be induced, it has been difficult to elucidate its topological nature. Here, we engineer an artificial topological superconductor by progressively introducing superconductivity (Nb), strong spin-orbital coupling (Pt), and topological states (Bi2Te3). Through spectroscopic imaging of superconducting vortices within the bare s-wave superconducting Nb and within proximitized Pt and Bi2Te3 layers, we detect the emergence of a zero-bias peak that is directly linked to the presence of topological surface states. Our results are rationalized in terms of competing energy trends which are found to impose an upper limit to the size of the minigap separating Majorana and trivial modes, its size being ultimately linked to fundamental materials properties.

| S-EPMC8155198 | biostudies-literature

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