In this paper, we theoretically studied the electronic and magnetic properties of graphene nanoribbons functionalized by $3d$ transition-metal (TM) atoms. The binding energies were investigated for cases where TM atoms adsorbed to a single side double sides graphene. We found that can be on with ranging between 0.10 1.95 eV depending their species coverage density. Upon atom adsorption, becomes metal. also armchair edge shapes (AGNR's). Binding hexagons AGNR yields minimum energy state all...

We investigate the structural, mechanical, and electronic properties of two-dimensional hexagonal structure group III-VI binary monolayers, $MX$ ($M=\text{B}$, Al, Ga, In $X=\text{O}$, S, Se, Te) using first-principles calculations based on density functional theory. The structural optimization phonon spectrum analysis indicate that all 16 possible compounds are thermally stable. In-plane stiffness values cover a range depending element types can be as high graphene, while calculated bending...

In a recent letter [T. Yildirim and S. Ciraci, Phys. Rev. Lett. 94, 175501 (2005)], the unusual hydrogen storage capacity of Ti decorated carbon nanotubes has been revealed. The present paper extends this study further to investigate uptake by light transition-metal atoms decorating various carbon-based nanostructures in different types geometry dimensionality, such as linear chain, graphene, nanotubes. Using first-principles plane-wave method we show that not only outer but also inner...

From first-principles calculations, we predict that a single ethylene molecule can form stable complex with two transition metals (TM) such as Ti. The resulting TM-ethylene then absorbs up to ten hydrogen molecules, reaching gravimetric storage capacity of $\ensuremath{\sim}14\text{ }\text{ }\mathrm{wt}\text{ }%$. Dimerization, polymerizations, and incorporation the complexes in nanoporous carbon materials are also discussed. Our results quite remarkable open new approach high-capacity...

We studied the adsorption of single atoms on a semiconducting and metallic single-wall carbon nanotube from first principles for large number foreign atoms. The stable sites, binding energy, resulting electronic properties are analyzed. character bonding associated physical exhibit dramatic variations depending type adsorbed atom. While good conducting metals, such as Cu Au, form very weak bonding, Ti, Sc, Nb, Ta with relatively high energy. Most transition-metal excluding Ni, Pd, Pt have...

Unusual physical properties of single-wall carbon nanotubes have started a search for similar tubular structures other elements. In this paper, we present theoretical analysis silicon and group-III-V compounds. Starting from precursor graphenelike investigated the stability, energetics, electronic structure zigzag armchair tubes using first-principles pseudopotential plane wave method finite temperature ab initio molecular dynamics calculations. We showed that $(n,0)$ $(n,n)$ having...

Three-dimensional (3D) GaN is a III-V compound semiconductor with potential optoelectronic applications. In this paper, starting from 3D in wurtzite and zinc-blende structures, we investigated the mechanical, electronic, optical properties of 2D single-layer honeycomb structure ($g\ensuremath{-}\mathrm{GaN}$) its bilayer, trilayer, multilayer van der Waals solids using density-functional theory. Based on high-temperature ab initio molecular-dynamics calculations, first showed that...

First principles calculations are employed to provide a fundamental understanding of the relationship between reactivity synthetic calcium silicate phases and their electronic structure. Our aim is shed light on wide range hydration kinetics observed in different silicate. For example, while dicalcium (Ca2SiO4) phase slowly reacts with water, tricalcium (Ca3SiO5) shows much faster kinetics. We show that high Ca3SiO5 mainly related reactive sites around its more ionic oxygen atoms. Ca2SiO4...

Two-dimensional (2D) materials have attracted growing interest due to their potential use in the next generation of nanoelectronic and optoelectronic applications. On basis first-principles calculations based on density functional theory, we first investigate electronic mechanical properties single layer boron phosphide (h-BP). Our show that h-BP is a mechanically stable 2D material with direct band gap 0.9 eV at K-point, promising for both We electron transport p-n junction constructed from...

Using first-principles spin-polarized density functional theory, we carried out an analysis on the atomic structure, stability, energetics, and mechanical electronic properties of single-layer structures arsenene. These are buckled honeycomb, symmetric, asymmetric washboard arsenene structures. Our is extended to include layered three-dimensional crystalline phase arsenic, as well bilayer trilayer reveal dimensionality effects. The honeycomb symmetric shown maintain their stability at high...

Based on first-principles density functional calculations, we predict that nitrogen atoms can form a single-layer, buckled honeycomb structure called nitrogene, which is rigid and stable even above room temperature. This 2D crystalline phase of nitrogen, corresponds to local minimum in the Born-Oppenheimer surface, nonmagnetic insulator with saturated $\ensuremath{\pi}$ bonds. When grown substrate like Al(111) surface graphene, nitrogene binds weakly substrates hence preserves its...

We produced kilometer-long, endlessly parallel, spontaneously piezoelectric and thermally stable poly(vinylidene fluoride) (PVDF) micro- nanoribbons using iterative size reduction technique based on thermal fiber drawing. Because of high stress temperature used in drawing process, we obtained polar γ phase PVDF without electrical poling process. On the basis X-ray diffraction (XRD) analysis, observed that are conserve even after being exposed to heat treatment above melting point PVDF. Phase...

Abstract Despite its fundamental importance, physical mechanisms that govern friction are poorly understood. While a state of ultra-low friction, termed structural lubricity, is expected for any clean, atomically flat interface consisting two different materials with incommensurate structures, some associated predictions could only be quantitatively confirmed under ultra-high vacuum (UHV) conditions so far. Here, we report structurally lubric sliding ambient at mesoscopic (∼4,000–130,000 nm...

We have proposed a new strategy for preparing free-standing nanofibrous webs from an inclusion complex (IC) of well-known flavor/fragrance compound (limonene) with three modified cyclodextrins (HPβCD, MβCD, and HPγCD) via electrospinning (CD/limonene-IC-NFs) without using polymeric matrix. The experimental computational modeling studies proved that the stoichiometry complexes was 1:1 CD/limonene systems. MβCD/limonene-IC-NF released much more limonene at 37, 50, 75 °C than...

Structural symmetry breaking in two-dimensional materials can lead to superior physical properties and introduce an additional degree of piezoelectricity. In the present paper, we propose three structural phases ($1H, 1T$, $1{T}^{\ensuremath{'}}$) Janus $\mathrm{W}X\mathrm{O}$ ($X=\mathrm{S}$, Se, Te) monolayers investigate their vibrational, thermal, elastic, piezoelectric, electronic by using first-principles methods. Phonon spectra analysis reveals that while $1H$ phase is dynamically...

Vanillin/cyclodextrin inclusion complex nanofibers (vanillin/CD-IC NFs) were successfully obtained from three modified CD types (HPβCD, HPγCD and MβCD) in different solvent systems (water, DMF DMAc) via an electrospinning technique without using a carrier polymeric matrix. Vanillin/CD-IC NFs with uniform bead-free fiber morphology produced their free-standing nanofibrous webs obtained. The polymer-free CD/vanillin-IC-NFs allow us to accomplish much higher vanillin loading (∼12%, w/w) when...

The electrospinning of nanofibers (NFs) cinnamaldehyde inclusion complexes (ICs) with two different hydroxypropylated cyclodextrins (CDs), hydroxypropyl-β-cyclodextrin (HP-β-CD) and hydroxypropyl-γ-cyclodextrin (HP-γ-CD), was successfully performed in order to produce cinnamaldehyde/CD-IC NFs without using an additional polymer matrix. complexation between CDs studied by computational molecular modeling, the results suggested that HP-β-CD HP-γ-CD can be complexed at 1:1 2:1...