C59N单分子整流器

通过将单个C59N分子置于双势垒隧道结中，从而利用单电子隧穿效应和C59N分子的特殊能级结构，我们成功地实现了一种新型的单分子整流器件．实验中这个整流器件的正向导通电压约为0．5-0．7V，反向击穿电压约为1．6—1．8V．理论分析表明，中性C59N分子的半占据费米能级以及在不同充电情况下费米能级的不对称移动是形成整流效应的主要原因．其构成原理也决定了该器件具有稳定、易重复的特点．     

金属插层对C60／A1N一维光子晶体带隙的影响

利用传输矩阵方法，研究了金属Ag插层对C60／A1N一维光子晶体带隙宽度以及反射率的影响．结果表明：在C60，与A1N之间插入Ag组成的[C60／Ag／A1N]n一维光子晶体，与未插入Ag层相比可使带隙增宽73．91％．最大反射率提高到91．01％．该结构可望用于制作紫外线波段的宽带反射镜．     

B0.44C0.27N0.29化合物的合成、表征和性能

以硼酸和三聚氰胺为原料，利用化学法、真空热处理及高温高压技术对BCN化合物的形成、结构及相变进行了研究．在真空10^-3Pa条件下，经1273K高温热处理得到非晶B-C-N前驱物．这种前驱物在920K以下为绝缘体，在920K由绝缘体转变为非晶半导体．在973-1003K和1013-1073K范围这种非晶半导体表现出不同的电导一温度关系，电导激活能分别为0．34eV和1．10eV，表明在两个不同的温度区域这种非晶半导体的导电机构不同．将这种前驱物在3．5GPa，经1473K退火40min后由非晶态转化为单相六方结构的B-C-N晶体，其成分为B0.44C0.27N0.29，晶格常数为a=0．2515nm，c=0．6684nm．六方B0.44C0.27N0.29晶体在1330，1364，1588和1617cm^-1出现四个强的Raman散射峰，其中1330和1617cm^-1被认为是六方B0.44C0.27N0.29晶体特征Raman散射峰.     

石墨相C3N4的高温高压研究

为了得到超硬相的C3N4,利用石墨相C3N4(gC3N4)为实验的初始原料,利用六面顶压机高温高压实验技术,对gC3N4进行了高温高压研究.实验结果表明,在5.2 GPa、600 ℃和5.2 GPa、800 ℃两个压力和温度点,制备的样品经过X射线衍射(XRD)分析,样品仍然为gC3N4,当温度升到1000 ℃时,发现样品发生了变化,经XRD和X光电子能谱（XPS）分析,gC3N4完全分解为石墨.     

C77N+异构体的稳定性和电子光谱研究

用INDO系列方法对C78(C2V)的等电子体C77N+的所有21种可能异构体进行系统的理论研究.研究结果表明,最稳定异构体是由C78(C2V)沿Y方向椭球短轴所穿过的C(78)-C(73)键上的原子C(78)被N+取代所形成,椭球长轴附近的原子被取代所形成的异构体能量较低,取代位置附近易成为进一步反应的中心.用INDO/SCI方法计算了C77N+电子光谱,表明其吸收峰与C78(C2V)相比发生红移,对特征吸收峰进行了理论指认,讨论吸收峰红移的原因.     

B0.44Co0.27N0.29化合物的合成、表征和性能

以硼酸和三聚氰胺为原料,利用化学法、真空热处理及高温高压技术对BCN化合物的形成、结构及相变进行了研究.在真空10-3Pa条件下,经1273K高温热处理得到非晶B-C-N前驱物.这种前驱物在920K以下为绝缘体,在920K由绝缘体转变为非晶半导体.在973-1003K和1013-1073K范围这种非晶半导体表现出不同的电导-温度关系,电导激活能分别为0.34eV和1.10eV,表明在两个不同的温度区域这种非晶半导体的导电机构不同.将这种前驱物在3.5GPa,经1473K退火40min后由非晶态转化为单相六方结构的B-C-N晶体,其成分为B0.44C0.27N0.29,晶格常数为a=0.2515nm,c=0.6684nm.六方B0.44C0.27N0.29晶体在1330,1364,1588和1617cm-1出现四个强的Raman散射峰,其中1330和1617cm-1被认为是六方B0.44C0.27N0.29晶体特征Raman散射峰.     

(C60)N团簇稳定结构的遗传算法研究

采用Pacheco-Ramalho相互作用势,结合改进的遗传算法研究了(C60)N团簇(N=3～25)的稳定结构与“幻数“序列,并研究了(C60)N 团簇的势能变化.结果表明:团簇的稳定结构与构成团簇的C60分子数目有密切的关系.随着C60分子数目的增大,团簇的稳态结构呈现出由层状变为壳状,然后又转变为层状结构的变化趋势.随着组成C60分子数的增多,团簇中分子的平均势能呈下降的趋势,下降的幅度随着分子数的增大而越来越小.     

Chemical Synthesis of C3N and BC2N Compounds

A chemical reaction for the preparation of B-C-N compounds by using carbon tetrachloride （CC14）, boron tribromide （BBr3）, lithium nitride （Li3N） and sodium as reactants has been carried out at the temperature of 400℃. Measurements of FTIR, XRD, TEM and EELS show that two kinds of compounds have been formed in the prepared sample. One is hollow sphere-like C-N with an amorphous, structure; the other is piece-like polycrystalline B-C-N with the hexagonal structure. Their determined compositions are close to C3N and BC2N, respectively.     

N掺杂对非晶C薄膜的电子结构与光学性质的影响

用直流磁控溅射法制备了非晶C薄膜及N掺杂非晶C(a-C∶N)薄膜,用紫外-可见分光光谱仪、椭圆偏振仪、俄歇电子能谱(AES)等对薄膜进行了检测。结果表明：随源气体中N气含量的增加,透过率和折射率变小, 而光学带隙先增大后减小; 当薄膜中N的含量很少,N的掺入对sp3杂化C起稳定作用,使得薄膜光学带隙E_g增大。而较高量N的掺入抑制了sp3杂化C的形成,提高了薄膜中sp2键含量,使得薄膜光学带隙变小。参数D定义为俄歇电子能谱(AES)中最大正峰和最低负峰之间的距离,用俄歇电子能谱中的D值来计算薄膜的sp2键的百分含量,俄歇电子能谱(AES)表征也表明：较高量的N的掺入抑制了sp3杂化C的形成。所以应该考虑在较低N分压条件下掺N来改善非晶C薄膜的光学性能。     

微波等离子体化学气相沉积法制备C3N4薄膜的结构研究

采用微波等离子体化学气相沉积法,用高纯氮气（99．999％）和甲烷（99．9％）作反应气体,在单晶Si(100)基片上沉积C3N4薄膜,利用扫描电子显微镜观察薄膜形貌,表明薄膜由密排的六棱晶棒组成,X射线衍射和透射电子显微镜结构分析说明该薄膜主要由β－C3N4和α－C3N4组成,并且这些结果与a-C3N4相符合较好,由虎克定律近似关系式计算了α－和β－C3N4的傅里叶变换红外光谱和Raman光谱,实验结果支持C－N共价键的存在。     

Synthesis of C–N nanotube blocks and Y-junctions in bamboo-like C–N nanotubes

We report the observations made on the synthesis and characterization of C–N nanotube blocks and Y-junctions in bamboo-like C–N nanotubes. The C–N nanotube Blocks have been synthesized by pyrolyzing the mixture of silver nitrate acetonitrile solution and ferrocene benzene solution. The structural/microstructural characterization of the as-synthesized material has been done using scanning electron microscopy (SEM) and transmission electron microscopy (TEM). X-ray photoelectron spectroscopic (XPS) analysis has been carried out to confirm the presence of nitrogen in nanotubes. These investigations reveal the formation of blocks of bamboo-like nanotubes having the dimension 300 × 200 × 30 μm and the diameter is 20–50 nm. We also observe the formation of Y-junctions in bamboo-like nanotubes as we spray the acetonitrile ferrocene and AgNO₃ mixture. The length of the synthesized Y-junction nanotube bundles is ~2 μm. Some more complex Ψ-shaped junctions are also found to be present. The diameters of the Y-junction nanotubes is ~80 nm at the junction and 25–50 nm at the branches.     

Interfering proton and neutron transfer in the reaction C(N, N)C

Elastic scattering and one-nucleon transfer reactions induced by ¹⁶O have been investigated in the energy region 45–60 MeV on targets of ²⁶Mg, ²⁷Al, ³⁰Si and ⁴⁸Ca. Angular distributions were measured in the angular range 4°–40°. Optical model parameters were derived from the elastic scattering data and the transfer reaction data were analysed using both no-recoil and full-recoil DWBA codes. In the case of proton transfer reactions on ⁴⁸Ca, good agreement was obtained between the data and the DWBA calculations while the data for the lighter targets could not be satisfactorily reproduced. The oscillatory pattern of the angular distributions is discussed in terms of the three-parameter model of Kahana, and it is found that the model qualitatively explains the observed transition from smooth to oscillatory angular distributions.     

Variable Activity of Reagents with C=C and N=N Bonds in Cycloaddition Reactions

Data on rates and enthalpies of the reactions of quadricyclane (4) and diadamantylidene (5) with N-phenylmaleimide (1), 4-phenyl-1,2,4-triazoline-3,5-dione (2), and tetracyanoethylene (3) are obtained for the first time. Reagent 2 with the N=N reaction center is found to be six orders of magnitude more active than its structural analog 1. A strong π-acceptor 3 is 370 times more active than reagent 2 in the reaction with a strong π-donor substrate 4 but is less active than reagent 2 in many [4π + 2π], [2π + 2π + 2π], and [2π + 2π] cycloaddition reactions, and, especially, in ene reactions. The possible causes of the strong difference and variable activity of compounds 1–3 with C=C and N=N bonds are discussed.     

C 1s core photoemission of C60 and C48N12

We make a theoretical study of the shake-up of the 1s photoemission of C₆₀. The method takes into account the N-body reactions of the π and σ electrons which appear during the formation of the photoemission hole on one carbon atom. We analyze the origin of the satellite in the spectra due to transitions between N-body states. Our calculation shows that the satellite spectra is essentially given by N-body transitions which involve the creation of one or two electron-hole pairs. The method has been applied also to C₄₈N₁₂. The situation is more complex. The spectra of the two most stable species have been investigated. Moreover the influence on the spectra of the position of the hole created on the carbon atom in C₄₈N₁₂ has been examined (all the carbon positions are not equivalent for some isomers).     

The microwave spectrum of cyanohexatriyne,HCCCCCCCN

The detection of cyanobutadiyne, HC₅N, in various interstellar molecular clouds has prompted the laboratory synthesis and microwave study of the next member of the cyanopolyyne series in order to facilitate its detection by radio astronomy. In this study details of the synthesis and rotational analysis of cyanohexatriyne HC₇N are presented. The rotational constants B₀ = 564.00074 ± 0.00016 MHz and D₀ = 3.821 ± 0.087 Hz were the values used to identify HC₇N in the interstellar medium.     

Spin-dependent rectification in the C 59 N molecule

Coherent spin-dependent electron transport is investigated in three conditions: (1) a C₆₀ molecule is connected to two ferromagnetic (FM) electrodes symmetrically, (2) a C₅₉N molecule is connected to two FM electrodes symmetrically and (3) a C₅₉N molecule is connected to two FM electrodes asymmetrically. This work is based on a single-band tight-binding model Hamiltonian and the Green’s function approach with the Landauer–Buttiker formalism. Electrodes used in this study are semi-infinite FM electrodes with finite cross-section. Obvious rectification effect is observed in the C₅₉N molecule which is connected to the FMelectrodes asymmetrically. This effect is more in the P alignment of FM electrodes than in AP alignment of FM electrodes. This study indicates that the rectification behaviour is due to the asymmetry in molecule and junctions. Also in this investigation tunnel magnetoresistance (TMR) is calculated for these molecules. Asymmetry is observed in TMR of C₅₉N which is coupled to the electrodes asymmetrically due to asymmetric junctions, but TMR of C₆₀ is symmetric.     

Electron delocalization and dimerization in solid C59N doped C60 fullerene

Electron spin resonance and ab initio electronic structure calculations show an intricate relation between molecular rotation and chemical bonding in the dilute solid solution. The unpaired electron of C59N is delocalized over several C60 molecules above 700 K, while at lower temperatures it remains localized within short range. The data suggest that below 350 K rigid C59N-C60 heterodimers are formed in thermodynamic equilibrium with dissociated rotating molecules. The structural fluctuations between heterodimers and dissociated molecules are accompanied by simultaneous electron spin transfer between C60 and C59N molecules. The calculation confirms that in the C59N-C60 heterodimer the spin density resides mostly on the C60 moiety, while it is almost entirely on C59N in the dissociated case.     

Synthesis and Characteristics of Ultra-Fine Superconducting Powders in the Nb–N,Nb–N–C,Nb–Ti–N–C systems

The single phase powders of NbN, NbN_1-yC_y, Nb_1-xTi_xN_1-yC_y with a mean particle size of 10–70nm were prepared in the nitrogen plasma flow of a microwave discharge at a hydrogen reduction of NbF₅ only, or in a mixture with C₅H₁₂, or with the addition of TiCl₄. It was established that the critical magnetic field of ultra-fine niobium–titanium carbonitride powders is about three times higher as compared with bulk samples of the same composition. The critical magnetic field ran up to 55T for ultra-fine powders with the optimal composition Nb_0.8Ti_0.2N_0.8C_0.2. This material may be interesting for the technical superconductivity in the helium temperature range.     

EXTENDED SSH MODEL FOR C58B2 AND C58N2

The extended Su-Schrieffer-Heeger model is used to study the electronic energy levels and molecular structures for two kinds of isomers of C₅₈X₂(X=B, or N). In each case we obtain two sets of stable solutions. For C₅₈X₂ (1, 2), both sets of solutions are found to be reasonable, indicating two different phases. For C₅₈X₂(1, 60 ), only one set of solutions which satisfy the central inversion symmetry is physically reasonable.