小分子硫原子团簇正离子的结构稳定性

用分子图形软件设计出 4 9种硫原子团簇Sn+ (n =3～ 13)的结构 ,使用B3LYP密度泛函进行几何构型优化和振动频率计算 ,根据分子的总能量得出最稳定的同分异构体 .在硫原子团簇正离子中 ,大部分原子为二配位成键 .带有一、三配位的原子结构的总能量较高 .部分最稳定硫原子团簇正离子的构型与最稳定的中性硫原子团簇的构型完全不同 .     

脉冲磁场处理对碳纳米管掺杂MgB2线材临界电流密度的影响

对碳纳米管(CNT)掺杂MgB₂超导体磁场处理后的行为进行了研究. 结果表明，CNT掺杂MgB₂超导体经5T脉冲磁场处理后临界电流密度J_c(H)在低磁场下提高了2—3倍，高场下提高一个数量级以上，扫描电镜结果显示CNT沿着处理磁场方向规则排列并且成为MgB₂基体的形核中心和高效的磁通钉扎中心. 关键词： 2')" href="#">MgB₂ 碳纳米管 脉冲磁场处理     

含有五边形—七边形缺陷的单壁纳米碳管的输运性质研究

运用第一性原理的密度泛函理论结合非平衡格林函数研究了含有五边形—七边形拓扑缺陷的纳米碳管异质结的输运性质.结果发现：拓扑缺陷对碳管的输运性质有很大影响；另外，不同类型的碳管形成的异质结的输运性质也有明显的差异. 关键词： 纳米碳管 输运性质 异质结 透射系数     

Electrochemical and Spectroscopic Studies on the Interaction of Malachite Green with DNA and Its Application

The interaction of malachite green (MG) with double‐stranded DNA (dsDNA) in pH 7.0 Britton–Robinson (B–R) buffer solution was investigated by electrochemical and spectrophotometric methods. Within the potential scan range of ?1.0 to +1.5 V (vs. SCE), MG has two oxidative peaks at 0.547 V and 0.833 V and one reductive peak at 0.362 V on cyclic voltammogram at the scan rate of 0.20 V/s. After the addition of dsDNA into the MG solution, the oxidative peak current at 0.547 V decreases obviously. The electrochemical parameters, such as the charge transfer coefficient (α), the surface reaction rate constant (k_s) and the diffusion coefficient (D), were calculated and compared between in the absence and presence of dsDNA. The results show that these parameters of MG after adding dsDNA have greatly changed, which indicates that an electrochemical active complex was formed. The interaction mechanisms of MG with dsDNA are discussed in some details from the electrochemistry and UV‐vis spectrophotometry. The reduction of the peak current of MG after adding dsDNA was further used for the quantification of dsDNA by differential pulse voltammetry (DPV). The linear range for dsDNA is in the range of 10.0–100.0 μg/mL with the linear regression equation as Δi_p (μA)=0.065+0.0096 C (μg/mL) and the detection limit of 6.0 μg/mL (3σ). The influences of coexisting substances were investigated and artificial samples were determined with satisfactory results.     

Kinetic studies of antimony and selenium atomization processes including a chemical modifier during their determination by electrothermal atomic absorption spectrometry

We have studied antimony and selenium atomization processes including a chemical matrix modifier (palladium-containing activated carbon) during their determination by electrothermal atomic absorption spectrometry. We have developed and fine-tuned an experimental setup for determining the kinetic characteristics (activation energy and frequency factor) for element atomization processes from measurements in the initial section of the analytical signal. We provide a rationale for the most likely mechanism for the interactions that occur. The results of the kinetic studies of the atomization processes showed that the modifier we developed was highly effective, as a result of formation of a thermally stable condensed system C-Pd-A (where A is the analyte). __________ Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 73, No. 4, pp. 530–534, July–August, 2006.     

接枝羧基的有限长碳纳米管电子结构的第一性原理研究

基于局域密度泛函理论，采用第一性原理方法，建立了对(5,5)型和(9,0)型有限长碳纳米管接枝羧基官能团的原子模型，通过计算其电子分布和态密度的变化，讨论羧基官能团对碳纳米管电子结构和电子输运特性的影响. 计算表明，接枝羧基的碳纳米管,其电子结构明显改变，其费米能级上的电子态密度下降；最高占据轨道上的非定域程度减弱,致使电子输运性能呈下降趋势. 关键词： 碳纳米管 密度泛函理论 电子结构     

Al12N、Al12B团簇结构和电子性质的密度泛函计算

利用密度泛函理论研究了Al12N和Al12B团簇的原子结构和电子性质,通过各种异构体的比较,发现两种掺杂团簇的最低能量结构都是完好的二十面体(Ih)结构,N(B)原子占据在二十面体的中心.高对称性团簇形成稀疏离散的电子态密度和大的电子能隙.在Al-N之间发生较大的电荷转移.因此我们建议把Al12N团簇看作是碱金属超原子,Al12B团簇看作是卤素超原子,用来构造团簇组装固体.     

Site segregation in size-mismatched nanoalloys: Application to Cu-Ag

In order to determine the energetic driving forces for surface segregation in bimetallic clusters, we use a combined approach coupling numerical simulations within an N-body interatomic potential and a lattice-gas model. This approach, which has been used successfully to study both the superficial segregation in semi-infinite alloys and the intergranular segregation, allows us to determine the relative contributions of the three elementary driving forces for the different sites of the cluster surface (vertices, edges and facets) in both dilute limits for the Cu-Ag system. We show that the segregation hierarchy based on broken-bond arguments (preferential segregation to the vertex sites, less to edge sites, and least to facet sites) is not at all universal. In particular, unusual hierarchies are predicted when the sizes of the constituents are strongly different. Furthermore, we compare the segregation driving forces for cubo-octahedral and icosahedral clusters. They are similar for the vertex sites and edge sites, whereas they differ significantly for the sites of the triangular facets. The segregation of the species with the largest atomic radius (Ag) is indeed largely enhanced in the icosahedral structure due to dilations of the orthoradial distances.     

Phonon–replica transitions in InGaN/GaN quantum well structures

A side-bump feature in a photoluminescence (PL) spectrum of an InGaN compound was widely observed. With reasonable fitting to PL spectra with three Gaussian distributions, the temperature variations of the peak positions, integrated PL intensities, and peak widths of the main and first side peaks of three InGaN/GaN multiple quantum well samples with different nominal indium contents are shown and interpreted. The existence of the side peaks is attributed to phonon–replica transitions. The variations of the peak position separations and the decreasing trends of the first side peak widths beyond certain temperatures in those samples were explained with the requirement of phonon momentum condition for phonon–replica transitions. In the sample with 25% nominal indium content, the phonon–replica transition could become stronger than the direct transition of localized states.     

Cluster growth in particle-conserving cellular automata

A class of simple two-dimensional cellular automata with particle conservation is proposed for easy simulations of interacting particle systems. The automata are defined by the exchange of states of neighboring cells, depending on the configurations around the cells. By attributing an energy to a configuration of cells, we can select significant rules from the huge number of possible rules and classify them into several groups, based on the analogy with a binary alloy. By numerical calculations, cluster growth is found in two kinds of phases which reveal gas-solid coexistence and liquid droplets. Normalized scaling functions are obtained, and dynamical scaling is examined.