Working Mechanism of a BC3 Nanotube Carbon Monoxide Gas Sensor

Carbon and BN nanotubes have previously demonstrated extreme sensitivity to several molecules, but they cannot be used to detect highly toxic molecules of CO. In this work, we examine the possibility of a BC₃ nanotube (BC₃NT) as a potential gas sensor for CO detection by using density functional theory calculations. It is found that CO molecule can be absorbed on B and C atoms of BC₃NT wall with adsorption energies in the range of -1.0 to -25.9 kcal/mol and it can donate finite charge to the tube. By comparing the HOMO/LUMO energy gaps of the bare and CO adsorbed nanotubes, we deduce that molecular CO can induce significant change in the electrical conductivity of the tube. The conductivity change can generate an electrical signal, which might be useful for CO detection.     

Computational study of CO and NO adsorption on magnesium oxide nanotubes

The adsorption of CO and NO molecules on the MgO nanotubes was investigated using density functional theory calculations. The adsorption energies of CO and NO were estimated to ranging from −0.35 to −0.16 eV and −0.28 to −0.13 eV, respectively. The most stable adsorption configurations are those in which the C or N atoms the adsorbates are close to the Mg atom of the tube surface. It was found that the MgO nanotubes selectively act against the CO and NO gaseous molecules. Their electrical conductivity are sensitive to NO gaseous molecule while is not to CO one, indicating that they may be potential sensors for NO molecule. These findings are characterized by analyzing the features in the electron density of states.     

Effects of adsorbed gas on the electrical conductivity of metallic carbon nanotubes

We study the gas molecule adsorption effects on the electrical conductivity of both zigzag (9, 0) and armchair (5, 5) carbon nanotubes. Using the tight-binding model, Green’s function technique and coherent potential approximation, it is found that the adsorption of some gas molecules can cause a change in the electrical conductivity of metallic single-walled carbon nanotubes.     

基于BC3NT的混合系锂空气电池正极第一性原理研究

文章采用第一性原理,利用掺杂硼的碳纳米管(BC₃NT)容易产生拓扑缺陷的特点,将其用作混合系锂空气电池正极材料,研究了BC₃NT拓扑缺陷电子性质及氧分子吸附.结果表明:BC₃NT产生的拓扑缺陷使得氧气在纳米管外表面吸附更加稳定,且缺陷环越大,吸附越稳定.七元环缺陷、八元环缺陷分别会使氧气在纳米管外表面发生半解离吸附和完全解离吸附,有利于氧还原反应的发生;通过布居分析电荷转移进一步验证了缺陷环越大,转移电荷越多,吸附越稳定. BC₃NT能增强对氧分子的解离吸附能力,有利于氧还原反应的进行.该材料适合用作混合系锂空气电池正极,有利于提高其性能.     

形变碳纳米管场效应晶体管的电学性质

在紧束缚理论的基础上,推导出轴向拉伸和扭转形变时碳纳米管（CNT）的能带公式.结果显示拉伸和扭转形变都可以改变CNT的导电性质,在金属型和半导体型之间转变,特别是对于锯齿型CNT,根据n 与3的余数关系,在拉伸和扭转中分别显示出三种不同的变化规律.进一步应用场效应晶体管Natori理论模拟计算形变对CNT场效应晶体管的电流-电压特性的影响,锯齿型CNT根据n 与3的余数关系表现出不同的电流变化趋势,而对于扶手椅型CNT轴向拉伸不改变电流;在扭转形变时,CNT电流急剧升高,特别是扶手椅型CNT.锯齿型CNT和扶手椅型CNT的电流随扭转角度和外电压行为明显不同.在某些特定的扭转角度,电流随扭转角度变化非常显著,显示出锯齿型CNT和扶手椅型CNT发生半导体型与金属型之间的转变. 关键词： 碳纳米管 紧束缚理论 费米能级 能带结构     

水和乙醇对纳米管结构聚苯胺电阻率的影响

研究了水和无水乙醇对萘磺酸掺杂的纳米管结构聚苯胺的电阻率-温度依赖关系的影响（测量温区为80—300K）.实验结果表明，水分子和乙醇分子的进入均使样品的电导率升高.利用电荷能量限制隧道模型结合纳米管粉末压片的结构特点，认为样品电阻主要来源于纳米管间接触电阻.水或乙醇分子在纳米管聚苯胺中通过与分子链的相互作用，增加了链间与链上非局域化载流子的数量，增大管间接触界面，降低了载流子的隧穿势垒，进而提高了导电能力.但水和乙醇对样品导电性质影响程度是不同的，主要是因为水分子和乙醇分子在结构和物理化学性质上的不同. 关键词： 聚苯胺 纳米管 电阻率     

金原子掺杂的碳纳米管吸附CO气体的密度泛函理论研究

鉴于碳纳米管复合材料具有较强气敏性,该性质对于指导剧毒气体探测器的研发具有重要意义,因此,本文采用密度泛函方法对CO气体在本征、金原子掺杂(8,0)单壁碳纳米管的吸附行为进行研究. 通过对吸附体系的几何、电子结构研究表明,CO分子在金原子掺杂的碳纳米管外壁的金原子位置处的吸附能力远大于CO在本征碳纳米管处的吸附,此外,还计算了两种典型位置的电子密度、态密度,进一步支持了掺金碳纳米管对CO气体具有超强的敏感性,因此,金原子掺杂的碳纳米管有望成为探测CO气体的新一代气敏元件. 关键词： 碳纳米管 CO 金原子 掺杂     

Simultaneously depositing polyaniline onto bacterial cellulose nanofibers and graphene nanosheets toward electrically conductive nanocomposites

In this study, we report the construction of a ternary flexible nanocomposite of bacterial cellulose/graphene/polyaniline (BC/GE/PANI) via a facile two-step strategy. Bacterial cellulose/graphene (BC/GE) is first prepared by a novel in situ membrane-liquid-interface method, in which the three-dimensional continuous BC nanofibers can be maintained and the introduced GE can improve the mechanical properties mainly due to the uniform dispersion of GE in the BC matrix. To construct the effectively interconnected conductive paths between separated GE nanosheets, polyaniline (PANI) is simultaneously deposited on the surfaces of both BC nanofibers and GE nanosheets to obtain BC/GE/PANI with excellent electrical conductivity. It is found that the as-prepared BC/GE/PANI has an electrical conductivity of 1.7 ± 0.1 S cm⁻¹, which is higher than most of PANI-based composites. It is believed that the BC/GE/PANI nanocomposite possesses great potential for applications in electromagnetic shielding and flexible electrodes.     

First principles study of titanium-coated carbon nanotubes as sensors for carbon monoxide molecules

In this work, the electronic properties of the system composed by the CO molecules adsorbed on Ti-coated single-wall carbon nanotubes (SWNTs) are studied through first principles calculations. The changes in the electronic properties of the interaction of the CO molecules with a linear Ti wire covering an (8, 0) semiconductor SWNT are analyzed for different CO concentrations. A strong interaction between CO molecules and the SWCT/Ti system is observed, which decreases when the concentration of CO molecules increases. The resulting system are shown to be very sensitive to the CO concentration adsorbed on the tube/Ti system, making that the SWNT, which is originally semiconductor and becomes metallic after Ti covering, to recover the semiconductor behavior again when enough high concentrations of CO molecules is adsorbed on the SWNT/Ti system. These three distinct steps (semiconductor/metallic/semiconductor) constitute the basis for a feasible, flexible and efficient sensor device for CO molecule recognition.     

Sensing properties of BN nanotube toward carcinogenic 4-chloroaniline: A computational study

The viability of using a BN nanotube for detection of para-chloroaniline molecule was studied by means of density functional theory calculations. The results indicate that the molecule prefers to be adsorbed on the intrinsic BN nanotube from its N atom, releasing energy of 0.65 eV without significant effect on the electrical conductivity of the tube. Thus, para-chloroaniline cannot be detected using this intrinsic nanotube. To overcome this problem, a nitrogen atom of the tube wall was replaced by a Si atom. It was shown that the Si-doped tube not only can adsorb the molecule strongly, but also may detect its presence because of the drastic increase of the electrical conductivity of the tube.     

Magnetic field dependence of the hexagonal to isotropic transition temperature of a single-walled carbon nanotubes dispersed lyotropic liquid crystal

We have carried out electrical conductivity studies on a single-walled carbon nanotubes dispersed lyotropic liquid crystal consisting of 50 wt.% TX-100 in water as a function of magnetic field and temperature. This system exhibits hexagonal and isotropic phases on heating. For all the applied magnetic fields, the temperature dependence of electrical conductivity of the carbon nanotubes dispersed lyotropic liquid crystal system exhibits a discontinuous change at the hexagonal to isotropic transition temperature. We find that the magnetic field dependence of the hexagonal to isotropic transition temperature is similar to that of the viscosity of the system. Using photo images of the sample, we find that the carbon nanotubes in the lyotropic liquid crystal form magnetic field dependent aggregates. We find spherical, rod and hook-like nanotube aggregates for low and high applied magnetic fields respectively. These nanotube aggregates alter the viscosity of our system which in turn alters the transition temperatures.     

Electrical conductivity and optical transparency of bacterial cellulose based composite by static and agitated methods

Composites consisting of bacterial cellulose (BC) and ionic conducting polymer (ICP) were prepared. BC was biosynthesized in media at 0, 25, 50 and 100 rpm. ICP was chemically synthesized at different concentrations of ionic salt. The corresponding electrical conductivity of the composites was measured as a function of ionic salt concentration. ICP improved the optical transparency and electrical conductivity of the BC/ICP composites. Morphological images of BC/ICP composites showed that the pore size of the BC pellicle increased while the diameter and density of the BC fibers decreased. The cultivation method was critical in affecting the structure and electrical conductivity of the composites.     

Electrical conductivity of double-walled carbon nanotubes in the framework of the Hubbard model

The electrical conductivity of double-walled carbon nanotubes of the “armchair” type with the ABAB packing of layers is investigated theoretically. The temperature dependences of the longitudinal electrical conductivity σ(T) for a number of double-walled carbon nanotubes, such as the (3, 3)@(8, 8), (5, 5)@(10, 10), (8, 8)@(13, 13), (10, 10)@(15, 15), and (15, 15)@(20, 20) nanotubes, are obtained in the framework of the Hubbard model with the use of the Green’s function method. It is revealed that the dependences of the electrical conductivity for single-walled and double-walled carbon nanotubes exhibit different behavior in the temperature range from 30 to 60 K. In particular, the dependence of the electrical conductivity for the double-walled carbon nanotubes flattens out in this temperature range.     

170keV质子辐照对多壁碳纳米管薄膜微观结构与导电性能的影响

碳纳米管具有优异的导电性, 是未来电子元器件的理想候选材料, 应用前景广阔. 针对碳纳米管在空间电子元器件的应用需求, 本文研究了170 keV质子辐照对多壁碳纳米管薄膜微观结构与导电性能的影响. 采用扫描电子显微镜(SEM)、拉曼光谱仪(Raman)、X射线光电子能谱仪(XPS)及电子顺磁共振谱仪(EPR)对辐照前后碳纳米管试样的表面形貌和微观结构进行分析; 利用四探针测试仪对碳纳米管薄膜进行导电性能分析. SEM分析表明, 170 keV质子辐照条件下, 当辐照注量高于5×10¹⁵ p/cm² (protons/cm²)时, 碳纳米管薄膜表面变得粗糙疏松, 纳米管发生明显弯曲、收缩及相互缠结现象. 目前, 质子辐照纳米管发生的收缩现象被首次发现. 基于Raman和XPS分析表明, 170 keV质子辐照后碳纳米管的有序结构得到改善, 且随辐照注量增加, 碳纳米管的有序结构改善明显. 结构的改善主要是由于170 keV质子辐照碳纳米管所产生的位移效应导致缺陷重组. EPR分析表明, 随着辐照注量的增加, 碳纳米管薄膜内的非局域化电子减少. 利用四探针测试分析表明, 碳纳米管薄膜的导电性能变差, 这是由于170 keV质子辐照导致碳纳米管薄膜中的电子特性及形态发生改变. 本文研究结果有助于利用质子辐照对碳纳米管膜结构和性能进行调整, 从而制备出抗辐射的纳米电子器件.     

溶剂热制备锂电池负极材料CNT-ZnFe2O4及其电化学性能

为了改善锂离子电池负极材料ZnFe₂O₄导电性差和循环寿命低的缺点,利用溶剂热反应方法制备了ZnFe₂O₄,并通过复合碳纳米管对ZnFe₂O₄进行改性。充放电测试结果表明：经过50次充放电后,碳纳米管复合改性后的ZnFe₂O₄容量保持在860 mA·h·g^-1,具有较好的循环稳定性。碳纳米管具有良好的导电性与导热性,改善了ZnFe₂O₄导电性差的缺点。     

Phase transitions in smectogenic liquid crystal 4-butoxybenzylidene-4′-butylaniline (BBBA) doped by multiwalled carbon nanotubes

The phase transitions in smectogenic liquid crystal BBBA (4-butoxybenzylidene-4′-butylaniline) doped by multi-walled carbon nanotubes (NTs) were studied by methods of optical transmission, differential scanning calorimetry (DSC), measurement of electrical conductivity and analysis of microscopic images. The concentration of NTs was varied within 0–1% wt. Non-monotonous (extremal) changes in temperature, enthalpies and half-width of the DSC peaks of transitions between different phases (smectics, nematic, isotropic) were observed for NT concentrations between 0.05 and 0.1% wt. A noticeable increase of electrical conductivity σ in the same concentration interval evidenced the presence of percolation transition and formation of conductive NT networks. The detailed analysis of σ behavior in the whole concentration interval 0–1% wt revealed the presence of a fuzzy type percolation with multiple thresholds in the studied BBBA?+?NT suspensions. The percolation behavior was strongly dependent on the temperature, and a noticeable step-like drop of σ in the vicinity of isotropic-nematic transition was observed after the multiple heating–cooling cycles.     

A study on the electrical conductivity of multi-walled carbon nanotube aqueous solution

The electrical conductivity was investigated for multi-walled carbon nanotubes (MWNTs) dissolved in chloroform and toluene, respectively. The electrical conductivity remarkably increased with increase in the content of MWNTs, which is in accordance with Archie's equation . Furthermore, a hypothesis of the electronic transport process was proposed to explain the difference between the solution and the solid compound. In addition, the temperature dependence of the electrical conductivity shows that log σ vs. 1/T exist in a good linear relationship. The activation energy of the electrical conductivity decreased with increase in concentration and an inflexion was observed at 60 °C in MWNT/toluene solution.     

TiO$lt;sub$gt;2$lt;/sub$gt;纳米管电子结构和光学性质的第一性原理研究

运用基于密度泛函理论的第一性原理方法, 系统研究了小尺寸锐钛矿相(n,0)型TiO₂纳米管(D<16 Å)的几何构型、电子结构和光学性质. 结果表明: 随着管径增大, 体系单位TiO₂分子的形成能降低, 体系趋于稳定; 在管径14 Å左右, (n,0)型TiO₂纳米管会发生一次构型的转变. 能带分析显示, TiO₂纳米管的电子态比较局域化, 小管径下(D<14 Å)其导电性更好; 随着构型的转变, TiO₂纳米管由直接带隙转变为间接带隙, 并且带隙值随着管径的增大而增大, 这是由于π轨道重叠效应的影响大于量子限域效应所导致的结果. 两种效应的竞争, 使得TiO₂纳米管的介电函数虚部ε₂ (ω)谱的峰值位置随管径增大既可能红移也可能蓝移, 管径大于9 Å (即(8, 0)管)之后, TiO₂纳米管的光吸收会出现明显的增强. 关键词： 2纳米管')" href="#">TiO₂纳米管 第一性原理 电子结构 光学性质     

Electrical Properties of Isotactic Polypropylene/Multiwalled Carbon Nanotubes Composites Prepared by Vibration Injection Molding

To study the effect of vibration field on the electrical conductivity properties of nanocomposites, isotactic polypropylene (iPP)/multiwalled carbon nanotubes (MWCNT) composites were prepared by conventional injection molding and vibration injection molding. Results showed that the electrical conductivity of iPP/MWCNT composites was significantly promoted by vibration injection molding. Vibration injection molded samples had a percolation threshold of about 2.7 wt% compared with the threshold of about 4.5 wt% for conventional injection molded samples. The effects of test locations and vibration frequency on the electrical conductivity of composites were investigated. The samples exhibited an inhomogeneity along the injection direction. The electrical conductivity of the samples was different at different test locations and increased with increasing vibration frequency. Polarized light microscopy (PLM) results indicated that vibration injection molding can induce MWCNT aggregates to be stretched and oriented along the flow direction, which could form conductive networks and greatly enhance the electrical conductivity of iPP/MWCNT composites.     

Effects of doping, Stone Wales and vacancy defects on thermal conductivity of single-wall carbon nanotubes

The thermal conductivity of carbon nanotubes with certain defects (doping, Stone-Wales, and vacancy) is investigated by using the non-equilibrium molecular dynamics method. The defective carbon nanotubes (CNTs) are compared with perfect tubes. The influences of type and concentration of the defect, length, diameter, and chirality of the tube, and the ambient temperature are taken into consideration. It is demonstrated that defects result in a dramatic reduction of thermal conductivity. Doping and Stone-Wales (SW) defects have greater effect on armchair tubes, while vacancy affects the zigzag ones more. Thermal conductivity of the nanotubes increases, reaches a peak, and then decreases with increasing temperature. The temperature at which the thermal conductivity peak occurs is dependent on the defect type. Different from SW or vacancy tubes, doped tubes are similar to the perfect ones with a sharp peak at the same temperature. Thermal conductivity goes up when the tube length grows or diameter declines. It seems that the length of thermal conductivity convergence for SW tubes is much shorter than perfect or vacancy ones. The SW or vacancy tubes are less sensitive to the diameter change, compared with perfect ones.