多壳层铜纳米线结构和电子特性的第一性原理研究

基于密度泛函理论框架下的第一性原理计算,系统地研究了多壳层Cu纳米线的稳定结构和电子特性.得到不同线径多壳层Cu纳米线的平衡态晶格常数相差不大,都表现出金属特性,且其单原子平均结合能和量子电导随着纳米线直径的增加而增加.纳米线中内壳层Cu原子表现出体相结构Cu原子相似的电子特性,而表面壳层由于配位数的减少,其3d态能量范围变窄且整体向费米能级发生移动.电荷密度分析表明,相对于体相Cu晶体中原子间的相互作用,纳米线表面壳层Cu原子与其最近邻原子间的相互作用明显增强.     

Ajellium model analysis on quantum growth of metal nanowires and nanomesas

A simple jellium model is used to investigate the stability of a metal nanowire as a function of its size. The theoretical results from the model indicate the quantum selectivity of preferable radii of nanowires, in apparent agreement with the experimental observations. It is consequently suggested that a series of stable “magic numbers” and “instability gaps” observed in the synthesis experiments of Au nanowires is mainly attributed to the quantum-mechanical behavior. These stable radii can be achieved by rearranging atoms during the formation of nanowires. The model is also used to analyze the growth of Au nanomesas on a graphite surface, and the puzzling growth behavior of Au nanomesas can be reasonably explained.     

Supershell structure in alkali metal nanowires

Nanowires are formed by indenting and subsequently retracting two pieces of sodium metal. Their cross section gradually reduces upon retraction and the diameters can be obtained from the conductance. In previous work we have demonstrated that when one constructs a histogram of diameters from large numbers of indentation-retraction cycles such histograms show a periodic pattern of stable nanowire diameters due to shell structure in the conductance modes. Here, we report the observation of a modulation of this periodic pattern, in agreement with predictions of a supershell structure.     

3d过渡金属Co掺杂核壳结构硅纳米线的第一性原理研究

基于密度泛函理论的第一性原理计算,研究了横截面为五边形和六边形的核壳结构硅纳米线的过渡金属Co原子替代掺杂.通过比较形成能发现,核心位置掺杂、壳层单链掺杂以及外壳层全替代掺杂的硅纳米线都具有稳定性,其中核心位置掺杂结构的稳定性最高.掺杂体系均呈现金属性,随着掺杂浓度的增加,电导通道数增加.Co原子掺杂的硅纳米线呈现铁磁性,具有磁矩.Bader电荷分析表明,电荷从Si原子转移至过渡金属Co原子.与自由态时过渡金属Co原子的磁矩相比,体系中Co原子的磁矩有所降低,这主要是由Co原子4s轨道向3d/4p轨道的电荷转移以及4s,3d,4p的上自旋电子转移至下自旋导致的.     

Ajellium model analysis on quantum growth of metal nanowiresand nanomesas

A simple jellium model is used to investigate the stability of a metal nanowire as a function of its size. The theoretical results from the model indicate the quantum selectivity of preferable radii of nanowires, in apparent agreement with the experimental observations. It is consequently suggested that a series of stable “magic numbers” and “instability gaps” observed in the synthesis experiments of Au nanowires is mainly attributed to the quantum-mechanical behavior. These stable radii can be achieved by rearranging atoms during the formation of nanowires. The model is also used to analyze the growth of Au nanomesas on a graphite surface, and the puzzling growth behavior of Au nanomesas can be reasonably explained.      

Regular atomic narrowing of Ni, Fe, and V nanowires resolved by two-dimensional correlation analysis

We present a novel statistical method for the study of stable atomic configurations in breaking nanowires based on the 2D cross-correlation analysis of conductance versus electrode separation traces. Applying this method, we can clearly resolve the typical evolutions of the conductance staircase in some transition metal nanojunctions (Ni, Fe, V) up to high conductance values. In these metals our analysis demonstrates a very well ordered atomic narrowing of the nanowire, indicating a very regular, stepwise decrease of the number of atoms in the minimal cross section of the junction, in contrast to the majority of the metals. All these features are hidden in traditional conductance histograms.     

The conductance of SnO2 small nanowires: A study based on density functional and scattering theories

This study is motivated by the recent advances in the fabrication of oxide nanostructures and its purpose is the assessment of the relationship between their structural properties and the conductance. The structures considered are small SnO₂ nanowires whose size and shape reproduce on a smaller scale the structures produced by current technologies. Their electronic configuration and the conductance are evaluated using the density functional and scattering theories with a simplified modelling of the external leads. The study of the electronic configuration shows that the structure of the allowed energy levels and of the charges responds to the details of the nanowire structure and composition. These effects are important in the context of the conductance. In fact, deep resonances are produced by the alignment of the allowed energy levels in the nanowire with the ones in the external leads. For these conductive channels the relationship between the size and the conductance parallels the one between the size and the binding energy.     

Material properties dependent on the thermal transport in a cylindrical nanowire

Using the elastic wave continuum model, we investigate the effect of material properties on ballistic thermal transport in a cylindrical nanowire. A comparative analysis for the convexity-shaped and concavity-shaped structure is made. It is found that in the convexity-shaped structure, the material with higher wave velocity in the convexity region can increase the thermal conductance at the lower temperature range; the thermal conductance of the nanowire with higher wave velocity in the convexity region is lower than that of the nanowire with lower wave velocity in the convexity region at the higher temperature range. However, in the concavity-shaped structure, the material properties of the concavity region have less effect on the thermal conductance at the lower temperature range; the material with higher wave velocity in the concavity region can reduce the thermal conductance at the higher temperature range. A brief analysis of these results is given.     

Transport through a quantum dot coupled to two Majorana bound states

We investigate electron transport inside a ring system composed of a quantum dot (QD) coupled to two Majorana bound states confined at the ends of a one-dimensional topological superconductor nanowire. By tuning the magnetic flux threading through the ring, the model system we consider can be switched into states with or without zero-energy modes when the nanowire is in its topological phase. We find that the Fano profile in the conductance spectrum due to the interference between bound and continuum states exhibits markedly different features for these two different situations, which consequently can be used to detect the Majorana zero-energy mode. Most interestingly, as a periodic function of magnetic flux, the conductance shows 2π periodicity when the two Majorana bound states are nonoverlapping (as in an infinitely long nanowire) but displays 4π periodicity when the overlapping becomes nonzero (as in a finite length nanowire). We map the model system into a QD–Kitaev ring in the Majorana fermion representation and affirm these different characteristics by checking the energy spectrum.     

Magic numbers in metallo-inorganic clusters: chromium encapsulated in silicon cages

A systematic theoretical study of the equilibrium geometries and total energies of Cr encapsulated in Si clusters reveals that Cr@Si(12) is more stable than its neighbors. The origin of this enhanced stability is consistent with the 18-electron sum rule commonly used in the synthesis of stable chemical complexes, and may provide a criterion for a systematic search of magic numbers in metalloinorganic clusters. The 6 mu(B) magnetic moment of the caged Cr atom, the largest among the 3d transition metal atoms, is completely quenched. This effect of caging on the properties of transition metal atoms may lead to the synthesis of novel cluster based materials.     

Ionic shell and subshell structures in aluminum and gold nanocontacts

Conductance histograms of aluminum and gold nanocontact rupture are studied experimentally and simulated using embedded atom potentials to assess the interplay between electronic and structural properties at room temperature. Our results reveal a crossover from quantized conductance structures to crystalline faceting or geometric shell/subshell structures at 300 K. The absence of electronic shell structure in gold and aluminum is in stark contrast with the behavior of alkaline metal nanowires which emulate their cluster counterparts. Semiclassical arguments suggest why rapid dominance of ionic structures takes place, and possible nanowire architectures are proposed in consistency with both the experimental and simulated nanocontact data.     

Structural and electrical properties of core–shell structured GaP nanowires with outer Ga2O3 oxide layers

This paper presents a review of our current experimental research on GaP nanowires grown by a vapor deposition method. Their structural, electrical, opto-electric transport, and gas-adsorption properties are reviewed. Our structural studies showed that a GaP nanowire consisted of a core–shell structure with a single-crystalline GaP core and an outer Ga₂O₃ layer. The individual GaP nanowires exhibited n-type field effects. Their electron mobilities were in the range of about 6 to 22 cm²/V s at room temperature. When the nanowires were illuminated with an ultraviolet light source, an abrupt increase of conductance occurred resulting from carrier generation in the nanowire and de-adsorption of adsorbed OH^- or O₂ ^- ions on the Ga₂O₃ surface shell. Using an intrinsic Ga₂O₃ shell layer as a gate dielectric, top-gated GaP nanowire field-effect transistors were fabricated and characterized. Like other metal oxide nanowires, the carrier concentration and mobility of GaP nanowires were significantly affected by the surface molecular adsorption of OH or O₂. The GaP nanowire devices were fabricated as sensors for NO₂, NH₃, and H₂ gases by using a simple metal decoration technique. PACS 73.63.-b; 72.80.Ey; 85.35.-p     

First-principles study on structural and electronic properties of copper nanowire encapsulated into GaN nanotube

We present a systemic study of the structural and electronic properties of Cu_n nanowires (n=5, 9 and 13) encapsulated in armchair (8,8) gallium nitride nanotubes (GaNNTs) using the first-principles calculations. We find that the formation processes of these systems are all exothermic. The initial shapes are preserved without any visible changes for the Cu₅@(8,8) and Cu₉@(8,8) combined systems, but a quadratic-like cross-section shape is formed for the outer nanotube of the Cu₁₃@(8,8) combined system due to the stronger attraction between nanowire and nanotube. The electrons of Ga and N atoms in outer GaN sheath affect the electron conductance of the encapsulated metallic nanowire in the Cu₁₃@(8,8) combined system. But in the Cu₅@(8,8) and Cu₉@(8,8) combined systems, the conduction electrons are distributed only on the copper atoms, so charge transport will occur only in the inner copper nanowire, which is effectively insulated by the outer GaN nanotube. Considering the maximal metal filling ratio in nanotube, we know that the Cu₉@(8,8) combined system is top-priority in the ultra-large-scale integration (ULSI) circuits and micro-electromechanical systems (MEMS) devices that demand steady transport of electrons.     

Structural stability,electronic structure and mechanical properties of 4d transition metal nitrides TMN (TM=Ru,Rh, Pd)

Ab initio calculations are performed to investigate the structural stability, electronic, structural and mechanical properties of 4d transition metal nitrides TMN (TM=Ru, Rh, Pd) for five different crystal structures, namely NaCl, CsCl, zinc blende, NiAs and wurtzite. Among the considered structures, zinc blende structure is found to be the most stable one among all three nitrides at normal pressure. A structural phase transition from ZB to NiAs phase is predicted at a pressure of 104 GPa, 50.5 GPa and 56 GPa for RuN, RhN and PdN respectively. The electronic structure reveals that these nitrides are metallic. The calculated elastic constants indicate that these nitrides are mechanically stable at ambient condition.     

Pressure-induced structural phase transition in transition metal carbides TMC (TM = Ru,Rh, Pd,Os, Ir,Pt): a DFT study

First-principles calculations based on density functional theory was performed to analyse the structural stability of transition metal carbides TMC (TM = Ru, Rh, Pd, Os, Ir, Pt). It is observed that zinc-blende phase is the most stable one for these carbides. Pressure-induced structural phase transition from zinc blende to NiAs phase is predicted at the pressures of 248.5 GPa, 127 GPa and 142 GPa for OsC, IrC and PtC, respectively. The electronic structure reveals that RuC exhibits a semiconducting behaviour with an energy gap of 0.7056 eV. The high bulk modulus values of these carbides indicate that these metal carbides are super hard materials. The high B/G value predicts that the carbides are ductile in their most stable phase.     

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     

Indication of unusual pentagonal structures in atomic-size Cu nanowires

We present a study of the structural and quantum conductance properties of atomic-size copper nanowires generated by mechanical stretching. The atomistic evolution was derived from time-resolved electron microscopy observations and molecular dynamics simulations. We have analyzed the quantum transport behavior by means of conductance measurements and theoretical calculations. The results suggest the formation of an unusual and highly stable pentagonal Cu nanowire with a diameter of approximately 0.45 nm and approximately 4.5 conductance quanta.     

Negative differential conductance in InAs wire based double quantum dot induced by a charged AFM tip

We investigate the conductance of an InAs nanowire in the nonlinear regime in the case of low electron density where the wire is split into quantum dots connected in series. The negative differential conductance in the wire is initiated by means of a charged atomic force microscope tip adjusting the transparency of the tunneling barrier between two adjoining quantum dots. We confirm that the negative differential conductance arises due to the resonant tunneling between these two adjoining quantum dots. The influence of the transparency of the blocking barriers and the relative position of energy states in the adjoining dots on a decrease of the negative differential conductance is investigated in detail.     

Different magic number behaviors in supported metal clusters

Two different magic number behaviors in supported metal clusters, which contain several to hundreds of atoms, are revealed on a series of fcc(001) metal surfaces based on the calculations with the tight-binding potential. The magic number sequence persists on some surfaces while gradually disappears on the others with the increasing cluster size. A theory is proposed to explain these behaviors in terms of atomic interactions. We find in surprise that the different magic number behaviors are triggered by the relatively weak adatom–adatom interactions between next nearest-neighbor (NNN) atoms, although the closed shell of the magic cluster is enhanced by nearest-neighbor interactions. For an attractive NNN interaction, the closed shell of the magic cluster is gradually destabilized and eventually broken, leading to the disappearance of the magic number sequence with increasing cluster size. For a repulsive one, the closed shell and magic number sequence persists. Besides, our theory also allows a good understanding of the equilibrium shape of Cu islands on the Cu(001) surface.     

Optoelectronic characterisation of an individual ZnO nanowire in contact with a micro-grid template

Optoelectronic characterisation of an individual ZnO nanowire in contact with a micro-grid template has been studied.The low-cost micro-grid template made by photolithography is used to fabricate the ohmic contact metal electrodes.The current increases linearly with the bias,indicating good ohmic contacts between the nanowire and the electrodes.The resistivity of the ZnO nanowire is calculated to be 3.8 ·cm.We investigate the photoresponses of an individual ZnO nanowire under different light illumination using light emitting diodes(λ = 505 nm,460 nm,375 nm) as excitation sources in atmosphere.When individual ZnO nanowire is exposured to different light irradiation,we find that it is extremely sensitive to UV illumination;the conductance is much larger upon UV illumination than that in the dark at room temperature.This phenomenon may be related to the surface oxygen molecule adsorbtion,which indicates their potential application to the optoelectronic switching device.