Ab initio study of iron nanowires encapsulated inside silicon nitride nanotubes

In the present paper, the iron nanowires (containing single Fe atomic chain and Fe_n nanowire (n=5, 9 and 13)) encapsulated in (8,8) silicon nitride nanotubes (SiNNTs) have been investigated systematically using the first-principles within GGA. For the pristine (8,8) SiNNT, a ferromagnetic ground state is more favorable, and the semiconducting character is observed. After single Fe atom chain encapsulated inside (8,8) SiNNT, two possible configurations are determined depending on the distance from the wire to the tubewall. Furthermore, these two configurations keep high spin-dependent transport and thus can be used in spintronics devices. As for the Fe_n nanowires encapsulated in (8,8) SiNNTs (Fe_n@(8,8)), the spin-dependent transport are badly disturbed, but the stabilities of metal wires are reinforced in Fe_n@(8,8) systems. In particular, an enhanced ferromagnetism is observed after the Fe₁₃ nanowire encapsulated into the (8,8) SiNNT. The results suggest that the Fe_n@(8,8) systems can be used in the magnetic storage industries.     

Structural and electronic properties of copper nanowire encapsulated into BeO nanotube: First-principles study

We present a systematic study on the structural and electronic properties of close-packed Cu nanowires encapsulated in a series of zigzag (n,0) BeONTs using first-principles calculations. The initial shapes (cylindrical CuNWs and BeONTs) are preserved without any visible changes for the Cu_m@(n,0) (m=6 or 8, 8≤n≤14) combined systems. The most stable combined systems are Cu₆@(10,0) and Cu₈@(11,0) with an optimal tube-wire distance of about 2.8 Å and a simple superposition of the band structures of their components near the Fermi level. A quantum conductance of 3G₀ is obtained for both Cu₆ and Cu₈ nanowires in either free-standing state or filled into BeONTs. The electron transport will occur only through the inner CuNW and the inert outer BeONT serves well as insulating cable sheath. So the Cu₆@(10,0) and Cu₈@(11,0) combined systems is top-priority in the ULSI circuits and MEMS devices that demand steady transport of electrons.     

Electronic and magnetic properties of single-wall GeC nanotubes filled with iron nanowires

Under GGA, the structural, electronic and magnetic properties of single-wall (8, 8) GeC nanotubes filled with iron Fe_n nanowires (n = 5, 9, 13 and 21) have been investigated systematically using the first-principles PAW potential within DFT. We find that the initial shapes of the Fe₅@(8, 8), Fe₉@(8, 8) and Fe₁₃@(8, 8) systems are preserved without any visible changes after optimization. But for the Fe₂₁@(8, 8) system, the initial shapes are distorted largely for both nanowire and nanotube. The binding processes of Fe_n@(8, 8) systems are exothermic, and Fe₅@(8, 8) system is the most stable structure. The pristine (8, 8) GeCNT is nonmagnetic and direct semiconductor with a wide band gap of about 2.65 eV. Projected densities of states onto different shell Fe atoms show that the separation between the bonding and antibonding d states is reduced as going from the core Fe atom to the outermost shell Fe atom. The spin polarization of the Fe_n@(8, 8) systems and free-standing nanowires are higher than that in bulk Fe. And the spin polarization generally decreases with the number n of the Fe atoms increasing for both the Fe_n@(8, 8) systems and free-standing nanowires. Both the largest spin polarization value itself and not more decrease with respect to value of free-standing Fe₅ nanowire suggest the Fe₅@(8, 8) system could be of interest for the use in electron spin injection. The magnetism is mainly confined within the inner Fe nanowire for these combined systems. More importantly, the Fe₅ nanowire encapsulated inside (8, 8) GeCNT is under the protection of the GeCNT to prevent from oxidation, thus may stably exist in atmosphere for long time and can be expected to have potential applications in building nanodevices.     

Comparison of the structural,electronic and magnetic properties of Fe,Co and Ni nanowires encapsulated into silicon carbide nanotube

A similar optimized structure, i.e. a near square cross-section shape for outside nanotube and a relative rotation between nanowire and its outside nanotube, is obtained for the transition-metal M₁₃ (M = Fe, Co, Ni) nanowires with the FCC structure encapsulated inside the armchair (8, 8) silicon carbide nanotube [ M₁₃@(8, 8)] . It is also found that the stabilities of M₁₃ nanowires are enhanced by silicon carbide nanotube encapsulation. Although the spin polarization P of each hybrid system is slightly lowered with respect to the corresponding free-standing nanowire, the largest spin polarization value 71% of Co₁₃@(8, 8) among the three hybrid systems suggests it could be utilized to construct efficient spin transport devices. As compared with the corresponding free-standing nanowire, the magnetic moments μ₁ and μ₂ for the peripheral M₁ (especially) and M₂ atoms are decreased, while the magnetic moments μ₃ and μ₄ for the interior M₃ and M₄ atoms are increased for each M₁₃@(8, 8) hybrid system. In particular, different from the bulk FCC Fe that is antiferromagnetic, the minimum energy magnetic structure of FCC Fe₁₃ free-standing nanowire is ferromagnetic. Furthermore, contrary to the cases of Co₁₃ and Ni₁₃ nanowires, the ferromagnetism is further enhanced after Fe₁₃ nanowire is encapsulated inside (8, 8) silicon carbide nanotube.     

Wetting and interfacial adsorption in the Blume-Capel model on the square lattice

The structural and electronic properties of Cu_5-1 and Cu_6-1 nanowires with core-shell structures encapsulated inside a series zigzag (n,0) BeONTs denoted by Cu_5-1@(n,0) and Cu_6-1@(n,0) are investigated using the first-principles calculations within the generalized-gradient approximation. For Cu_5-1@(n,0) (10 ? n ? 17) and Cu_6-1@(n,0) (11 ? n ? 18) combined systems, the initial shapes (cylindrical BeONTs and CuNWs) are preserved without any visible change after optimization. The quantum conductances 5G ₀ and 6G ₀ of the most stable Cu_5-1@(12,0) and Cu_6-1@(13,0) combined systems are identical to the corresponding free-standing Cu_5-1 and Cu_6-1 nanowires, respectively. The energy bands crossing the Fermi level in both the Cu_5-1@(12,0) and Cu_6-1@(13,0) combined systems are all originated from the inner CuNWs. Therefore the electron transport will occur only through the inner CuNWs and the outer inert BeONTs serves well as an insulating cable sheath. The robust quantum conductance of the Cu_5-1 and Cu_6-1 nanowires, the insulating protection character of the (12,0) and (13,0) BeONTs and the highest stability of the tube-wire combined systems make the Cu_5-1@(12,0) and Cu_6-1@(13,0) combined systems are top-priority in the ULSI circuits and MEMS devices that demand steady transport of electrons.     

Structural,electronic and magnetic properties of hcp Fe,Co and Ni nanowires encapsulated in zigzag carbon nanotubes

The structural, electronic and magnetic properties of hcp transition metal (TM = Fe, Co or Ni) nanowires TM₄ encapsulated inside zigzag nanotubes C(m, 0) (m = 7, 8, 9, 10, 11 or 12), along with TM _n (n = 4, 10 or 13) encapsulated inside C(12, 0), have been systematically investigated using the first-principle calculations. The results show that the TM nanowires can be inserted inside a variety of zigzag carbon nanotubes (CNTs) exothermically, except from the systems TM₄@(7, 0) and TM₁₃@(12, 0) which are endothermic. The charge is transferred from TM nanowires to CNTs, and the transferred charge increases with decreasing CNT diameter or increasing nanowire thickness. The magnetic moments of hybrid systems are smaller than those of the freestanding TM nanowires, especially for the atoms on the outermost shell of the nanowires. The magnetic moment per TM atom of TM/CNT system increases with increasing CNT diameter or decreasing nanowire thickness. Both the density of states and spin charge density analysis show that the spin polarization and the magnetic moments of all hybrid systems mainly originate from the TM nanowires, implying these systems can be applied in magnetic data storage devices.     

碳纳米管内金纳米线的结构与热稳定性

采用分子动力学模拟方法, 研究了填充在(8,8)单壁碳纳米管内的Au纳米线的结构和热稳定性. 研究表明, 经高温退火至室温, Au在碳纳米管内能生成多样而稳定的结构上明显区别于自由状态Au纳米线的壳层螺旋结构Au纳米线, 其螺旋结构会随着温度的变化而转变. 束缚在碳纳米管内的壳层螺旋结构Au纳米线有非常好的热稳定性, 稳定温度高于块体Au晶体的熔化温度. 关键词： 纳米线 碳纳米管 热稳定性 分子动力学模拟     

FLAPW-GGA calculations of the influence of Mn, Fe, and Co impurities on the electronic and magnetic properties of layered oxychalcogenides LaCuSO and LaCuSeO

The electronic and magnetic properties of oxychalcogenides LaCuSO and LaCuSeO with a layered ZrCuSiAs-type structure doped with impurity atoms M = Mn, Fe, and Co have been predicted using the first-principles FLAPW-GGA method. It has been shown that a partial substitution of 3d ^{n < 9} metal atoms for copper atoms in the structure of the initial matrix leads to the transition of the oxychalcogenides (nonmagnetic semiconductors) to the state of a magnetic half-metal with 100% spin polarization of near-Fermi electrons. In this case, the magnetic and conducting properties of the LaCu_{1 ? x} M _x S(Se)O systems are determined by the states of the [Cu₂(S,Se)₂] blocks with magnetic impurities separated by nonmagnetic semiconducting [La₂O₂] blocks.     

Crystal-quasicrystal local structural transition in Al-Cu-Fe

The rearrangement of the local environments of copper and iron in the ternary alloy Al₆₅Cu₂₂Fe₁₃ in transition from a crystalline phase to a quasicrystalline phase has been studied by combined extended x-ray absorption fine structure (EXAFS) and x-ray absorption near-edge structure (XANES) analysis. It has been found that the nearest environment of copper retains symmetry characteristic of a crystal; however, a turn and small shifts of copper matrix atoms causes a considerable rearrangement of aluminum atoms around iron. As a result, icosahedral clusters with pentagonal symmetry are formed around iron atoms, and translational symmetry breaking is accompanied by the transition of Al₆₅Cu₂₂Fe₁₃ to a quasicrystalline state.     

未钝化和H钝化GaN纳米线的电子结构

用密度泛函理论研究直径为9.5Å,15.9Å和22.5Å,未钝化和H钝化GaN纳米线的能带和态密度.结果表明:未钝化和H钝化GaN纳米线的能隙都是直接带隙,未钝化GaN纳米线的禁带宽度随着直径的增加减小,但是变化不明显,H钝化GaN纳米线的禁带宽度随着直径增大也是减小的,但是减小的幅度比未钝化的大.未钝化GaN纳米线表面N原子的2p电子主要聚集在价带顶,表面Ga原子的4p电子主要聚集在导带底,这两种电子都具有很强的局域性,而且决定着能隙值;加H钝化可以消除表面原子产生的表面效应.     

Molecular dynamics simulation of the low-energy interaction between Cu<Subscript><Emphasis Type="Italic">n</Emphasis></Subscript>@C<Subscript>60</Subscript> endofullerenes and the surface of a copper crystal

A molecular dynamics simulation of the low-energy interaction of C₆₀ fullerenes and Cu₁@C₆₀, Cu₆@C₆₀, and Cu₁₃@C₆₀ endofullerenes with a Cu(100) surface was performed. The effects of a copper cluster encapsulated in a fullerene and of a fullerene’s translational motion and rotation energy on its penetration into a surface were investigated. It was shown that the presence of an encapsulated cluster has a positive effect on fullerene penetration into a surface with preservation of the fullerene’s structure. The optimal conditions for fullerene penetration into a copper crystal surface were determined.     

Microwave-induced fabrication of copper nanoparticle/carbon nanotubes hybrid material

Copper nanoparticle/multi-walled carbon nanotube (MWCNT) hybrid material could be fabricated by microwave irradiation to a suspension of MWCNTs dispersed in copper precursor with the presence of ethylene glycol. Microscopic and spectroscopic analyses could confirm the uniform dispersion of copper oxide nanoparticles hybridized on the outer surface of MWCNTs. Reduction of Cu²⁺ ions to Cu₂O and Cu nanoparticles was ascribed to functional groups which were generated after the precursor was irradiated by microwave. Sufficient irradiation time of 5 min or longer played an important role to induce the agglomeration of copper oxide nanoparticles on the MWCNT surface.     

Ferromagnetism induced by intrinsic defects and nitrogen substitution in SnO2 nanotube

The possibilities of magnetism induced by intrinsic defects and nitrogen substitution in (5,5) single-wall SnO₂ nanotube are investigated by ab initio calculations. The calculated results indicate that a stoichiometric SnO₂ nanotube is nonmagnetic. The tin (Sn) vacancy can induce the magnetic moments rather than oxygen vacancy, which is originated from the polarization of O 2p electrons. A couple of tin vacancies can lead to the ferromagnetic coupling. A nitrogen substitution for oxygen also produces magnetic moments. When substituting two nitrogen atoms, the characteristics of exchange coupling depend upon the distance of two nitrogen atoms. The longer distance of two nitrogen atoms prefers the ferromagnetic coupling, whereas the short distance leads to the antiferromagnetic coupling.     

Structural,electronic, and optical absorption properties of TiO2 nanotube adsorbed with Cu n clusters

The structural,electronic,and optical absorption properties of TiO2 nanotube(TiO2NT)with Cun clusters(n=1–4)adsorbed on its surface have been investigated based on density functional theory calculations.The TiO2NT is constructed by rolling up a(101)sheet of anatase TiO2 around the[1 01]direction;the ground states of Cun/TiO2NT systems are determined by analyzing the average adsorption energies.Calculation results show that odd-even oscillations occur for the average adsorption energy,the Cu–O bond length,and the amount of transferred electrons,with the increase in Cun cluster size;and the Cun/TiO2NTs with odd n’s demonstrate stronger interaction between the Cun cluster and the TiO2NT.Also,the impurity states introduced by the Cun cluster to the band gap of TiO2NT cause an obvious redshift of the optical absorption spectrum toward the visible light region,especially for the even n cases.     

Fabrication and phase variation in annealed Cu3Se2 nanowire arrays

We have found for the first time that Cu₃Se₂ nanowired products encased inside the alumina pores by electrodeposition demonstrate the promising nonlinear optical properties in UV-vis-NIR spectra region. Furthermore, the annealing of these products results in the formation of Cu_2−xSe with x depending on the annealing temperature. Optical nonlinearities of as-grown and thermally treated copper selenide nanowire arrays were evidenced using the standard open-aperture Z-scan and laser pump-probe techniques.     

A first principle study of encapsulated and functionalized silicon nanotube of chirality (6,6) with monoatomically thin metal wires of Ag,Au and Cu

First principle calculations have been performed to study the influence of interaction of monoatomically thin metal nanowires of Ag, Au and Cu placed inside (encapsulation) and outside (functionalization) the silicon nanotube having armchair conformation with chirality (6,6). The cohesive energy for all the encapsulated and functionalized systems under study was found to be almost same. In comparison to the pristine silicon nanotube (SiNT) which is found to be semiconducting in nature, all the encapsulated and functionalized systems of SiNT are found to be metallic in nature. The calculated electronic band structures show that the conductance in case of Ag, Au and Cu nanowires encapsulation is 2G₀. However, its value for functionalized Ag, Au and Cu nanowires is found to be 1G₀, 2G₀ and 4G₀ for the outside positioning of nanowires respectively. Optical properties of all the encapsulated and functionalized SiNTs have been studied. All the systems under study show reflectivity in the infrared (IR) region and behave as non-absorbing transparent conductors in the visible region.     

Specific features of the electronic structure and spectral properties of NdNi5 − x Cu x compounds

The spectral properties of the intermetallic compounds NdNi_{5 ? x} Cu _x (x = 0, 1, 2) have been studied using optical ellipsometry in the wavelength range 0.22–16 μm. It has been established that substitution of copper atoms for nickel leads to noticeable changes in the optical absorption spectra, plasma frequencies, and relaxation frequencies of conduction electrons. Spin-polarized calculations of the electronic structure of these compounds have been performed in the local spin density approximation allowing for strong electron correlations (LSDA + U method) in the 4f shell of the rare-earth ion. The calculated electron densities of states have been used to interpret the experimental dispersion curves of optical conductivity in the interband light absorption region.     

Development of the method for low-temperature investigations of HTSC systems on an X-ray electron magnetic spectrometer

Peculiarities of the chemical structure of bulk polycrystalline samples of the high-temperature superconductors Bi₂Sr₂CaCu₂O₈, BiSrCaCu₂O_5.5, BiSrCaCu₃O₈, and YBa₂Cu₃O_{7 ? δ} have been investigated in detail at room and superconducting temperatures on an X-ray electron magnetic spectrometer equipped with an attachment for low-temperature studies. It is shown that covalent bonding is formed at a superconducting temperature between copper and oxygen due to Cu²⁺ ions. Due to the enhancement of the d(Cu)–p(O) hybridization of copper and oxygen electrons in the superconducting state, the d-electron density increases near E _F. The occurrence of additional peaks in the O1s and Sr3d (Ba3d) spectra after transition of the system to the superconducting state indicates changes in the nearest environment of O and Sr (Ba) atoms, in particular, the transition of Sr atoms to a higher oxidation state.     

Charge states of atoms in the lattices of the high-temperature superconductors Tl2Ba2Ca n−1CunO2n+4 and Bi2Sr2Ca n−1CunO2n+4

To determine the charges of atoms in the lattices of the compounds Tl₂Ba₂Ca _n?1Cu_nO_2n+4 and Bi₂Sr₂Ca _n?1Cu_nO_2n+4 (n=1,2,3), the parameters of the electric field gradient tensor at the copper sites of the indicated lattices were found by emission Mössbauer spectroscopy on the isotopes ⁶¹Cu(⁶¹Ni) and ⁶⁷Cu(⁶⁷Zn), and a calculation of these parameters was performed in the point-charge approximation. A comparison of the resulting values and the published data on ⁶³Cu nuclear quadrupole resonance showed that agreement between the experimental and computed values of the parameters obtains for models in which the holes resulting from a reduction in the valence of some of the thallium (bismuth) atoms are localized predominantly at oxygen sites located in the same plane as the copper atoms (for the compounds Tl₂Ba₂Ca₂Cu₃O₁₀ and Bi_1.6Pb_0.4Sr₂Ca₂Cu₃O₁₀—at oxygen sites in the same plane as the Cu(2) atoms).     

The 13-atom encapsulated gold cage clusters

The structure and the magnetic moment of transition metal encapsulated in a Au 12 cage cluster have been studied by using the density functional theory.The results show that all of the transition metal atoms(TMA) can embed into the Au 12 cage and increase the stability of the clusters except Mn.Half of them have the I h or O h symmetry.The curves of binding energy have oscillation characteristics when the extra-nuclear electrons increase;the reason for this may be the interaction between parity changes of extra-nuclear electrons and Au atoms.The curves of highest occupied molecular orbital-lowest unoccupied molecular orbital(HOMO-LUMO) gap also have oscillation characteristics when the extra-nuclear electrons increase.The binding energies of many M@Au 12 clusters are much larger than that of the pure Au 13 cluster,while the gaps of some of them are less than that of Au 13,so maybe Cr@Au 12,Nb@Au 12,and W@Au 12 clusters are most stable in fact.For magnetic calculations,some clusters are quenched totally,but the Au 13 cluster has the largest magnetic moment of 5 μ B.When the number of extra-nuclear electrons of the encapsulated TMA is even,the magnetic moment of relevant M@Au 12 cluster is even,and so are the odd ones.