despite its numerous potential applications, two-dimensional monolayer graphyne, a novel form of carbon allotropes with sp and sp2 carbon atoms, has received little attention so far, perhaps as a result of its unknown properties. especially, determination of the exact values of its elastic properties can pave the way for future studies on this nanostructure. hence, this article describes a dens...

Copper and hexavalent chromium are heavy metals that are harmful to human health. Natural adsorbent chitosan, due to its considerable properties such as the presence of functional groups of –NH2 and -OH, non-toxicity, low cost, and biocompatibility, has gained much attention in pollutant removal. Therefore, in the present study, adsorption of chromium (VI) and copper (II) ions was conducted in ...

Chemical orderings and properties of up to 4.4 nm large Pt-containing particles with coinage metals Au, Ag Cu are modelled using a topological approach combined density functional calculations.

Transition-metals dichalcogenides have great potential to be used as photoconductors and in optoelectronic devices. Using density functional theoretical calculations, we investigated the electronic structural, optical, thermoelectric properties of Tungsten-based...

a statistical mechanical based equation of state has been employed to calculate the liquid density of lead, mercury, bismuth and lead-bismuth and lead-lithium eutectic alloys.the equation is basically that of song, mason and ihm [ihm g, song y, mason ea. j. chem. phys.1991; 94: 3839] which is modified by ghatee and boushehri. three temperature dependent parameters are required to use this equat...

in this study, the structures, the ir spectroscopy, and the electronic properties of auncum (n+m≤5) bimetallic clusters were studied and compared with those of pure gold and copper clusters using the generalized gradient approximation (gga) and exchange correlation density functional theory (dft). the study of an o2-auncum system is important to identify the promotion effects of each of the two...

the density and polarization profiles of the dipolar hard ellipsoids confined between hard walls are studied using the density functional theory (dft). the hyper-netted chain (hnc) approximation is used to write excess grand potential of the system with respect to the bulk value. the number density is expanded up to zero and first order in polarization to find the results. for the zero order in...

We present ab initio calculations of the melting temperatures for bcc metals Nb, Ta and W. The calculations combine phase coexistence molecular dynamics (MD) simulations using classical embedded-atom method potentials and ab initio density functional theory free energy corrections. The calculated melting temperatures for Nb, Ta and W are, respectively, within 3%, 4%, and 7% of the experimental ...

Reactive materials, such as thermite-like metal-metal oxide mixtures, intermetallic mixtures and combustible metals are being studied as candidates for binary energetic materials. During the past decade, there are several studies to use these reactive materials to design dual functional structuralenergetic materials. Most of the earlier studies resulted in low strength, low density structural e...

Orbital-free kinetic energy density functionals provide the means to accurately simulate the behavior of simple sp-band metals, on a length scale currently unparalleled by other ab initio methods. We present some technical aspects of the efficient parallel implementation of kinetic energy functionals, including a functional with a recently developed density-dependent response kernel that provid...