Tetrahedral Clusters Stabilized by Alloying.

A family of nanoclusters of tetrahedral symmetry is proposed. These clusters consist of symmetrically truncated tetrahedra with additional hexagonal islands on the four facets of the starting tetrahedron. The islands are placed in stacking fault positions.

Structural transformations in Cu, Ag, and Au metal nanoclusters.

Finite-temperature structures of Cu, Ag, and Au metal nanoclusters are calculated in the entire temperature range from 0 K to melting using a computational methodology that we proposed recently [M. Settem et al., Nanoscale 14, 939 (2022)].

Correction: Tempering of Au nanoclusters: capturing the temperature-dependent competition among structural motifs.

Correction for 'Tempering of Au nanoclusters: capturing the temperature-dependent competition among structural motifs' by Manoj Settem , , 2022, , 939-952, https://doi.org/10.1039/D1NR05078H.

Growth mechanisms from tetrahedral seeds to multiply twinned Au nanoparticles revealed by atomistic simulations.

The growth pathways from tetrahedral to multiply twinned gold nanoparticles in the gas phase are studied by molecular dynamics simulations supported by density functional theory calculations. Our results show that the growth from a tetrahedron to a multiple twin can take place by different pathways: directly from a tetrahedron to a decahedron (Th → Dh pathway), directly from a tetrahedron to an icosahedral fragment (Th → Ih), and from a tetrahedron to an icosahedron passing through an intermediate decahedron (Th → Dh → Ih). The simulations allow to determine the key atomic-level growth mechanism at the origin of twinning in metal nanoparticles.

Tempering of Au nanoclusters: capturing the temperature-dependent competition among structural motifs.

A computational approach to determine the equilibrium structures of nanoclusters in the whole temperature range from 0 K to melting is developed. Our approach relies on Parallel Tempering Molecular Dynamics (PTMD) simulations complemented by Harmonic Superposition Approximation (HSA) calculations and global optimization searches, thus combining the accuracy of global optimization and HSA in describing the low-energy part of configuration space, together with the PTMD thorough sampling of high-energy configurations. This combined methodology is shown to be instrumental towards revealing the temperature-dependent structural motifs in Au nanoclusters of sizes 90, 147, and 201 atoms.

Impurity diffusion in magic-size icosahedral clusters.

Atomic diffusion is at the basis of chemical ordering transformations in nanoalloys. Understanding the diffusion mechanisms at the atomic level is therefore a key issue in the study of the thermodynamic behavior of these systems and, in particular, of their evolution from out-of-equilibrium chemical ordering types often obtained in the experiments. Here, the diffusion is studied in the case of a single-atom impurity of Ag or Au moving within otherwise pure magic-size icosahedral clusters of Cu or Co by means of two different computational techniques, i.

Regression and clustering algorithms for AgCu nanoalloys: from mixing energy predictions to structure recognition.

The lowest-energy structures of AgCu nanoalloys are searched for by global optimization algorithms for sizes 100 and 200 atoms depending on composition. Even though the AgCu system is very weakly miscible in macroscopic samples, the mixing energy for these nanoalloys turns out to be clearly negative for both sizes, a result which is attributed to the stabilization of non-crystalline Cu@Ag core-shell structures at the nanoscale. The mixing energy is a quantity nowadays unknown in its functional form, so that its prediction may take advantage of machine learning techniques.

Tuning the coalescence degree in the growth of Pt-Pd nanoalloys.

Coalescence is a phenomenon in which two or more nanoparticles merge to form a single larger aggregate. By means of gas-phase magnetron-sputtering aggregation experiments on Pt-Pd nanoalloys, it is shown that the degree of coalescence can be tuned from a growth regime in which coalescence is negligible to a regime where the growth outcome is dominated by coalescence events. This transition is achieved by varying both the length of the aggregation zone and the pressure difference between the aggregation and the deposition chamber.

The predictive dysphagia score (PreDyScore) in the short- and medium-term post-stroke: a putative tool in PEG indication.

Purpose: We performed an evaluation of dysphagia in an unselected series of strokes to identify factors causing persisting dysphagia at 1 month after onset and to formulate a predictive score.

Methods: We evaluated the association between dysphagia and clinical aspects (univariate analysis) at the 7th and 30th days after admission. We performed a multivariate logistic regression at the 30th day on the factors that were significant.

Weak Values from Displacement Currents in Multiterminal Electron Devices.

Weak values allow the measurement of observables associated with noncommuting operators. Up to now, position-momentum weak values have been mainly developed for (relativistic) photons. In this Letter, a proposal for the measurement of such weak values in typical electronic devices is presented.

Structures and segregation patterns of Ag-Cu and Ag-Ni nanoalloys adsorbed on MgO(0 0 1).

Low-energy geometric structures and segregation patterns of Ag-Cu and Ag-Ni nanoparticles adsorbed on MgO(0 0 1) are searched for by global optimisation methods within an atomistic potential model. Sizes betwen 100 and 300 atoms are considered for several compositions. In all cases, Ag segregates to the nanoparticle surface, so that Cu@Ag and Ni@Ag core-shell arrangements are found, with off-centre cores for Ag-rich compositions.

High-Resolution X-Ray Techniques as New Tool to Investigate the 3D Vascularization of Engineered-Bone Tissue.

The understanding of structure-function relationships in normal and pathologic mammalian tissues is at the basis of a tissue engineering (TE) approach for the development of biological substitutes to restore or improve tissue function. In this framework, it is interesting to investigate engineered bone tissue, formed when porous ceramic constructs are loaded with bone marrow stromal cells (BMSC) and implanted in vivo. To monitor the relation between bone formation and vascularization, it is important to achieve a detailed imaging and a quantitative description of the complete three-dimensional vascular network in such constructs.

Imaging collagen packing dynamics during mineralization of engineered bone tissue.

Unlabelled: The structure and organization of the Type I collagen microfibrils during mineral nanoparticle formation appear as the key factor for a deeper understanding of the biomineralization mechanism and for governing the bone tissue physical properties. In this work we investigated the dynamics of collagen packing during ex-vivo mineralization of ceramic porous hydroxyapatite implant scaffolds using synchrotron high resolution X-ray phase contrast micro-tomography (XPCμT) and synchrotron scanning micro X-ray diffraction (SμXRD). While XPCμT provides the direct 3D image of the collagen fibers network organization with micrometer spatial resolution, SμXRD allows to probe the structural statistical fluctuations of the collagen fibrils at nanoscale.

Time-dependent exchange and tunneling: detection at the same place of two electrons emitted simultaneously from different sources.

Two-particle scattering probabilities in tunneling scenarios with exchange interaction are analyzed with quasi-particle wave packets. Two initial one-particle wave packets (with opposite central momentums) are spatially localized at each side of a barrier. After impinging upon a tunneling barrier, each wave packet splits into transmitted and reflected components.

Anisotropic dispersion and partial localization of acoustic surface plasmons on an atomically stepped surface: Au(788).

Understanding acoustic surface plasmons (ASPs) in the presence of nanosized gratings is necessary for the development of future devices that couple light with ASPs. We show here by experiment and theory that two ASPs exist on Au(788), a vicinal surface with an ordered array of monoatomic steps. The ASPs propagate across the steps as long as their wavelength exceeds the terrace width, thereafter becoming localized.

Can Bohmian mechanics be made relativistic?

In relativistic space-time, Bohmian theories can be formulated by introducing a privileged foliation of space-time. The introduction of such a foliation-as extra absolute space-time structure-would seem to imply a clear violation of Lorentz invariance, and thus a conflict with fundamental relativity. Here, we consider the possibility that, instead of positing it as extra structure, the required foliation could be covariantly determined by the wave function.

Accretion disc origin of the Earth's water.

Earth's water is conventionally believed to be delivered by comets or wet asteroids after the Earth formed. However, their elemental and isotopic properties are inconsistent with those of the Earth. It was thus proposed that water was introduced by adsorption onto grains in the accretion disc prior to planetary growth, with bonding energies so high as to be stable under high-temperature conditions.

Correlated motion of electrons on the Au(111) surface: anomalous acoustic surface-plasmon dispersion and single-particle excitations.

The linear dispersion of the low-dimensional acoustic surface plasmon (ASP) opens perspectives in energy conversion, transport, and confinement far below optical frequencies. Although the ASP exists in a wide class of materials, ranging from metal surfaces and ultrathin films to graphene and topological insulators, its properties are still largely unexplored. Taking Au(111) as a model system, our combined experimental and theoretical study revealed an intriguing interplay between collective and single particle excitations, causing the ASP associated with the Shockley surface state to be embedded within the intraband transitions without losing its sharp character and linear dispersion.

Coupling scanning tunneling microscope and supersonic molecular beams: a unique tool for in situ investigation of the morphology of activated systems.

We report here on a new experimental apparatus combining a commercial low temperature scanning tunneling microscope with a supersonic molecular beam. This setup provides a unique tool for the in situ investigation of the topography of activated adsorption systems and opens thus new interesting perspectives. It has been tested towards the formation of the O/Ag(110) added rows reconstruction and of their hydroxylation, comparing data recorded upon O(2) exposure at thermal and hyperthermal energies.

Poisoning and non-poisoning oxygen on Cu(410).

We have investigated ethene and oxygen co-adsorption on Cu(410) by high resolution electron energy loss spectroscopy. We find that these two species compete for the adsorption sites and that pre-exposure to oxygen affects ethene adsorption more or less strongly depending on oxygen coverage and the kind of occupied sites. The c(2 × 2) O overlayer is inert with respect to ethene adsorption, while when some oxygen is removed by thermally induced subsurface incorporation, ethene chemisorption is restored.

Graft materials and bone marrow stromal cells in bone tissue engineering.

Bone augmentation procedures rely on osteogenic/osteoconductive properties of bone graft material (BGM). A further improvement is represented by use of autologous bone marrow stromal cells (BMSC), expanded in vitro and seeded on BGM before implantation in the bone defect. The effect of different BGMs on BMSC osteogenic differentiation was evaluated.

Bone marrow stem cells in clinical application: harnessing paracrine roles and niche mechanisms.

The being of any individual throughout life is a dynamic process relying on the capacity to retain processes of self-renewal and differentiation, both of which are hallmarks of stem cells. Although limited in the adult human organism, regeneration and repair do take place in virtue of the presence of adult stem cells. In the bone marrow, two major populations of stem cells govern the dynamic equilibrium of both hemopoiesis and skeletal homeostasis; the hematopoietic and the mesenchymal stem cells.

Biodegradation of porous calcium phosphate scaffolds in an ectopic bone formation model studied by X-ray computed microtomograph.

Three types of ceramic scaffolds with different composition and structure [namely synthetic 100% hydroxyapatite (HA; Engipore), synthetic calcium phosphate multiphase biomaterial containing 67% silicon stabilized tricalcium phosphate (Si-TCP; Skelite) and natural bone mineral derived scaffolds (Bio-oss)] were seeded with mesenchymal stem cells (MSC) and ectopically implanted for 8 and 16 weeks in immunodeficient mice. X-ray synchrotron radiation microtomography was used to derive 3D structural information on the same scaffolds both before and after implantation. Meaningful images and morphometric parameters such as scaffold and bone volume fraction, mean thickness and thickness distribution of the different phases as a function of the implantation time, were obtained.

Self-assembly of (S)-glutamic acid on Ag(100): a combined LT-STM and ab initio investigation.

Self-assembly of organic molecules at metal surfaces is of greatest importance in nanoscience; in fact, it opens new perspectives in the field of molecular electronics and in the study of biocompatible materials. Combining an experimental low-temperature scanning tunneling microscopy investigation with ab initio calculations, we succeeded to describe in detail (S)-glutamic acid adsorption on Ag(100) at T = 350 K. We find that (S)-glutamic acid organizes in a squared structure and, at variance with the majority of cases reported in literature, it adsorbs in the neutral form, 4.

Engineering craniofacial structures: facing the challenge.

The human innate regenerative ability is known to be limited by the intensity of the insult together with the availability of progenitor cells, which may cause certain irreparable damage. It is only recently that the paradigm of tissue engineering found its way to the treatment of irreversibly affected body structures with the challenge of reconstructing the lost part. In the current review, we underline recent trials that target engineering of human craniofacial structures, mainly bone, cartilage, and teeth.