We present results of the electronic structure and stability some forty valence electron icosahedral ${\mathrm{Al}}_{12}$X (X=B, Al, Ga, C, Si, Ge, Ti, As) clusters within local spin density functional theory. It is shown that ${\mathrm{Al}}_{13}$ cluster can be substantially enhanced by proper doping. For neutral clusters, substitution C at center icosahedron leads to largest gain in energy. However, ${\mathrm{Al}}_{12}$${\mathrm{B}}^{\mathrm{\ensuremath{-}}}$ most strongly bound this...

We used molecular dynamics simulation to study the effect of external structure on water permeation across a single-walled nanochannel. In contrast with macroscopic scenario, outside greatly affects transport Remarkably, ratio maximal minimal flux reached value about two for different structures. These findings are expected be helpful in design high-flux nanochannels and provide an insight into contribution lipid membrane biological channels.

Transportation of water across nanochannels is great importance for biological activities as well designing novel molecular devices/machines/sensors, which has wide applications in nanotechnology. With the development experimental and computational facilities technologies, it becomes possible to study dynamics inside nanoscale channels by both experiments numerical simulations. When radius a nanochannel appropriate, molecules channel form single-file structure. Water confined these usually...

The Müller-Plathe method [F. Müller-Plathe, J. Chem. Phys., 1997, 106, 6082] has been widely used to calculate the thermal transport properties of materials, with advantages easy implementation and no external thermostat needed. However, temperature differences model systems are uncontrollable in original method, which largely depends on selected time intervals for velocity exchanges molecular dynamics simulations, affecting computational efficiency Müller-Plathe-method-based especially...

We have explored the evolution of efficiency generalized simulated annealing (GSA) through a comparative study with classical (CSA) and fast (FSA). Our calculations on Thomson model nickel clusters show that relative GSA compared to CSA FSA increases number variables objective function. Thus, FSA, more complex system, efficient is method.

This work offers insights into the thermoelectric transport properties in rhombohedral GeSe by first-principles calculations and demonstrates that both p-type n-type are potential high-performance materials.

The atomic structures and electronic properties of small TiN (N=2–10) clusters have been studied by using the density-functional theory with a local spin density approximation. We find that inner-shells (3s3p) titanium atom plays an important role in formation clusters. obtained ground state clusters, Ti7 is found to be magic cluster, which good agreement experimental results. Starting Ti8 cluster some features structure bulk developed. ionization potentials magnetic moments for these are...

Thermoelectrics (TE) materials manifest themselves in direct conversion of temperature differences to electric power and vice versa. Despite remarkable advances have been achieved the past decades for various TE systems, energy efficiencies devices, which is characterized by a dimensionless figure-of-merit (ZT ), remain generally poor factor that severely limits their competitiveness range employment. The bottleneck substantially boosting ZT coefficient lies strong interdependence physical...

In this study, strain modulation of the lattice thermal conductivity monolayer and bilayer penta-graphene (PG) at room temperature was investigated using first-principles calculations combined with phonon Boltzmann transport equation.

Aprotic lithium–oxygen batteries currently suffer from poor cyclic stability and low achievable energy density. Herein, gold nanoparticles capped with mercaptosuccinic acid are dispersed in 1.0 M LiClO4/dimethyl sulfoxide (DMSO) as a novel electrolyte for batteries. Morphological electrochemical analyses indicate that film-like amorphous lithium peroxide is formed using the nanocolloid instead of bulk crystals battery discharging, which apparently increases conductivity accelerates...

Fog and moisture in nature are important freshwater resources, the collection of these fog water is great significance to arid regions. Inspired by unique geometric structure spindle knot on spider silk, artificial fibers with periodic structures have been fabricated for collection, which can effectively alleviate problem shortage areas. Traditional manufacturing methods difficult replicate true shape knot, related research has encountered a bottleneck improving efficiency. 3D printing...

We have studied the structural and dynamical properties of several ${\mathrm{Al}}_{n}$ clusters by molecular-dynamics method combined with simulated annealing. The well-fitted glue potential is used to describe interatomic interaction. obtained atomic structures for $n=13$, 55, 147 are in agreement results from ab initio calculations. Our demonstrated that disordered cluster ${\mathrm{Al}}_{43}$ can be considered as a glass cluster. thermal clearly different high-symmetry clusters, its...

With the generalized simulated annealing algorithm (GSA), structures and properties of Nin (n = 2−55) clusters have been studied. We find that besides icosahedral-like structure, Ni can be decahedral-like or fragments fcc crystal. The with n 13, 38, 55 are found to very stable. modification effective coordination number model, calculated ionization potentials in good agreement experimental data. dynamical simulations show a closed-compact inner core high vibrational frequency mode, while...

The electronic structure and relative stability of icosahedral ${\mathrm{Al}}_{12}$M (M=transition metal) clusters have been studied using the density functional theory within local spin approximation. Our calculations predict large binding energies for with M atom in middle a d series agreement occurrence ${\mathrm{Al}}_{12}$W phase these alloys provide an insight into understanding AlM quasicrystals.

The van der Waals (vdW) heterostructures of bilayer transition metal dichalcogenide obtained by vertically stacking have drawn increasing attention for their enormous potential applications in semiconductors and insulators. Here, using the first-principles calculations phonon Boltzmann transport equation (BTE), we studied properties WS 2 /WSe (WS -BHs). lattice thermal conductivity ideal -BHs crystals at room temperature (RT) was 62.98 W/mK, which clearly lower than average WSe single...

The inhomogeneous elastic properties of metallic nanocrystals are studied using semiempirical potentials for Au, Pb, Ag, and Cu. enhanced low- high-frequency modes found to be spatially localized in two shells, a soft surface shell hard transition shell. Our analysis shows that the linear frequency dependence vibrational density states is attributed two-dimensional nature independent system size, while tail mainly comes from

Using an empirical Tersoff–Brenner many-body potential for the carbon atoms and a model Lennard-Jones interaction between adatom atoms, diffusion of over curved surfaces C nanotubes is studied by calculating energy surface performing molecular dynamics simulation. The average curvature found to have important influence on adatom. Positive increases barrier corrugates surface, while negative smoothes therefore it lowers barrier. We also find that nanotube helicity can play role path, thus has...

GaN nanowire (NW) arrays have been fabricated by the electrodeless photoelectrochemical (PEC) etching method for first time. Under appropriate conditions, process is just a dislocation-hunted process, in which solution "digs down" along threading dislocations, resulting formation of NWs preferentially away defective parts with dislocations and retaining flawless parts. The density 1∼2 × 107 cm−2, diameters ranging from 150 nm to 500 nm, corresponding lengths 10 μm 20 μm. Transmission...

Abstract Here, we present a type of tip‐like nanotube array with condensate microdrop self‐propelling (CMDSP) function. Based on the basic principle that microdrops can self‐remove via coalescence‐released weak surface energy as long interface adhesion induced dissipation is sufficiently low, design nanotubes extremely low solid–liquid adhesion. To verify feasibility this idea, propose strategy preferential etching six corners and interior ZnO nanopencils to achieve nanotubes. Our studies...

The electronic structure and stability of a fullerenelike ${\mathrm{Si}}_{60}$ cluster have been studied by the density functional theory with local approximation. Our results suggest that icosahedral is an energy minimum, near Fermi level similar to ${\mathrm{C}}_{60}$ cluster. We found good candidate stabilize

The atomic structures and physical properties of small iron clusters have been calculated using density functional theory with the local spin-density approximation. We found that tend to form compact structures. magnetic moments are be larger than bulk value, which is in good agreement experimental data. results on electronic ionization potentials for ground state also discussed.

We theoretically investigate the electron relaxation mechanism assisted by optical phonon scattering among Landau levels in graphene. The rate displays a Gaussian distribution considering effect of lattice that arises from electron-deformation potential acoustic coupling. find present model can gives both increasing and decreasing temperature dependence process mediated emission. Moreover, deformation constant plays an important role determining rate.