相关论文: Boron Nitride Nanotubes as Templates for Half-Meta…

A first-principles formalism is employed to investigate the interaction of iron oxide (FeO) with a boron nitride (BN) nanotube. The stable structure of the FeO-nanotube has Fe atoms binding N atoms, with bond length of roughly $\sim$2.1…

We have studied zig-zag boron nitride (BN) nanotubes doped with the Ni hexagonal-closepacked nanowire. The doped BN nanotubes are ferromagnetic metals with substantial magnetism. Some special magnetic properties resulting from the…

The configurations, stability and electronic structures of a new class of boron sheet and related boron nanotubes are predicted within the framework of density functional theory. This boron sheet is sparser than those of recent proposals.…

In this work, we explore the structure of single-wall boron nanotubes with large diameters (about 21~{\AA}) and a broad range of surface densities of atoms. The computations are done using an evolutionary approach combined with a nearest…

We report the stability and electronic structures of the boron nitride nanotubes (BNNTs) with diameters below 4 A by semi-empirical quantum mechanical molecular dynamics simulations and ab initio calculations. Among them (3,0), (3,1),…

We have performed ab initio calculations to systematically investigate electronic properties and magnetism of insulating non-magnetic beryllium monoxide nanotubes induced by non-magnetic sp impurities: boron, carbon and nitrogen. We found…

The electronic and piezoelectric properties of the boron nitride (BN) nanotubes are investigated with the hybrid density functional (B3LYP) method. We first study bulk h-BN and BN sheet and find that the B3LYP band structure and energy gap…

We combine ab initio, tight-binding methods and analytical theory to study piezoelectric effect of boron nitride nanotubes. We find that piezoelectricity of a heteropolar nanotube depends on its chirality and diameter and can be understood…

The effects of partial hydrogenation on the structure and electronic properties of boron nitride nanotubes are investigated via density functional theory calculations. We find that the structure of the nanotube may considerably deform…

This study investigates into the adsorption sensing capabilities of single-walled (5,5) boron nitride nanotubes (BNNTs) towards environmental pollutant gas molecules, including CH2, SO2, NH3, H2Se, CO2 and CS2. Employing a linear…

Structural and energy characteristics of the smallest magnetic endofullerene Fe@C20 have been calculated using the density functional theory approach. The ground state of Fe@C20 is found to be a septet state, and the magnetic moment of…

We report all-electron, density-functional calculations with large Gaussian polarization basis set of the recently synthesized octahedral B24N24 cage that is perfectly round by symmetry, and boron-nitride (BN) clusters that its existence…

We address one of the main challenges to TiO2-photocatalysis, namely band gap narrowing, by combining nanostructural changes with doping. With this aim we compare TiO2's electronic properties for small 0D clusters, 1D nanorods and…

In the present work, different synthesis procedures have been demonstrated to fill carbon nanotubes (CNTs) with $\mathrm{Fe}_{1-x}\mathrm{Ni}_x$ alloy nanoparticles (x = 0.33, 0.5). CNTs act as templates for the encapsulation of magnetic…

In this paper, structural and electronic properties and stability of (10, 0) born nitride nanotube (BNNT) are considered within density functional theory by doping group IV elements of the periodic table. The HOMO-LUMO gap has been strongly…

We investigate the stable structures of Fe-filled single-walled carbon nanotubes (SWNTs) on Ni(111), using density functional theory calculations. We find stable geometries and electronic states for the nanotube on Ni(111). We propose the…

quasi-one-dimensional (1D) titania nanostructures - single-walled nanotubes formed by rolling [101] planes of TiO$_2$ (anatase phase) are modeled and their electronic properties and bond orders indices are studied using the tight-binding…

We investigate the adsorption of the nucleic acid bases, adenine (A), guanine (G), cytosine (C), thymine (T) and uracil (U) on the outer wall of a high curvature semiconducting single-walled boron nitride nanotube (BNNT) by first principles…

The electronic, thermal and optical properties of a monolayer BeO with Boron (B) and Nitrogen (N) co-dopant atoms are studied by means of a density functional theory computation. Our calculations reveal that BeO with BN-codopant atoms can…

In this work, the electronic and optical properties of a Nitrogen (N) or a Boron (B) doped BeO monolayer are investigated in the framework of density functional theory. It is known that the band gap of a BeO monolayer is large leading to…