单壁碳纳米管储氢研究

摘要 利用Gaussian03程序计算出C-H键的键能是1.88eV,键长是0.113nm。已知H-H键能是4.748eV,键长是0.074nm。显然, H-H键能大于C-H键的键能,所以在常温常压下碳纳米管储氢时,以物理吸附H2分子为主,化学形式的C-H键吸附为辅。另外,利用LJ势能函数,计算了H2分子在碳纳米管中C原子所成的六边形中心正上方、C原子正上方以及相邻两C原子中间正上方时H2分子与碳纳米管之间的势能。得到无论管内、管外或者两端,都是H2分子在C原子所成的六边形中心正上方时能量最低。且在管内时H2分子距离管壁的距离是0.320nm,在管外时距离管壁的距离是0.309nm;在两端的管内时距离管壁的距离是0.324nm,在两端的管外时距离管壁的距离是0.313nm。     

石墨炔管能带和力学性质的第一性原理研究

基于第一性原理计算,这篇文章研究了单壁锯齿型和扶手型石墨炔管的几何结构、电子结构以及杨氏模量.计算表明:石墨炔管是一类具有一定能隙的直接带隙半导体管,其带隙在0.4-1.3eV的能量范围,且随管径的增大而变小.而石墨炔管的杨氏模量在0.44-0.50Tpa区间变化.对于锯齿型石墨炔管,其杨氏模量随着半径的增大而变小而锯齿型石墨炔管的杨氏模量随其半径的增大而增大.     

石墨和纳米碳中缺陷和电子密度随温度的变化

测量了石墨和纳米碳在不同温度下的正电子寿命谱,研究了石墨和纳米碳中缺陷和电子密度随温度的变化.结果表明,纳米碳中缺陷的开空间和缺陷浓度分别大于和高于石墨晶体;纳米碳的平均自由电子密度低于石墨晶体.当温度从25K升至295K时,石墨和纳米碳中的平均自由电子密度随温度的升高而下降:石墨晶体中的自由电子密度随温度的升高变化较小;纳米碳的自由电子密度随温度的升高变化较大.随着温度的升高,石墨和纳米碳中的热空位数量增多,而且这些空位可迁移至微孔洞的内表面使微孔洞的开空间增大.     

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     

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     

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     

掺杂二氧化钛纳米管对有机电致发光性能的影响

在聚合物电致发光器件中，通过在不同功能层中掺杂二氧化钛纳米管来改善器件的性能.由于二氧化钛纳米管具有p型传导特性，可以显著增大空穴传输层中载流子的迁移率.由于二氧化钛纳米管在发光层中可以增大发光材料分子的刚性，从而减少无辐射跃迁.当把二氧化钛纳米管掺杂到空穴缓冲层中时，由于其与有机分子的强相互作用，一方面降低了空穴的传导性，同时也减少了界面淬灭发光的缺陷态的产生. 关键词： 二氧化钛纳米管 聚合物电致发光 掺杂     

La2Sn2O7/g-C3N4 nanocomposites: Rapid and green sonochemical fabrication and photo-degradation performance for removal of dye contaminations

The deficiency of drinking water sources has become a serious crisis for the future of the world that the photocatalytic process is one of the most favorable methods for removal of artificial dyes and poisonous organic impurities. In the present study, rapid ultrasonic treatment was performed to obtain La₂Sn₂O₇/Graphitic carbon nitrides (LSO/CN) nanocomposites with advanced photo-catalytic performance. Broccoli extract was utilized as a natural surfactant with active surface groups to control nucleation and growth of formed crystals with the creation of spatial barriers around the cations, and finally prevent nano-product agglomeration. Changing experimental parameters in synthesis reaction in turn offers a virtuous control over the nano-products size and shape. The shape and size distribution of particles was considered via diverse characterization techniques of microscopic and spectroscopic. The photocatalytic behaviors along with a kinetic study of the nanoparticles were examined by elimination and degradation of different artificial dyes under the UV waves. Effect of particle size, weight ratio of LSO:CN, type of dye, scavenger kind, dye and catalyst loading was designated on altering proficiency of nano-catalyst function. Also, the probable mechanism of removal dye by photocatalytic function was studied.     

Facile and Scalable Synthesis of Si@void@C Embedded in Interconnected 3D Porous Carbon Architecture for High Performance Lithium-Ion Batteries

Si-based materials possess huge potential as an excellent anode material for Li-ion batteries. However, how to realize scalable synthesis of Si-based anode with a long cycling life and high-performance is still a critical challenge. Here a water-in-oil microemulsion process followed by UV illumination, calcination, and hydrothermal method to produce yolk-shell Si@void@C embedded in interconnected 3D porous carbon network architecture using silicon nanoparticles is reported. As a result, the sample Si@void@C/C-2 electrode has achieved a reversible capacity of 1160 mA h g⁻¹ at 0.2 A g⁻¹ after 300 cycles and a stable long cycling life of 480 mA h g⁻¹ at 1 A g⁻¹ after 1000 cycles. A full battery with the synthesized anode shows a capacity of 128 mA h g⁻¹ at 0.2 A g⁻¹ as well as good cycling stability after 1100th cycles. Such excellent electrochemical performance is ascribed to its unique structure, the yolk-shell void space, highly robust carbon shells and interconnected porous carbon nets that can improve the conductivity of the electrode, buffer the volume expansion, and also suppress Si nanoparticles stress variation. This water-in oil system makes it possible for mass production of environmentally friendly synthesis of core–shell structure.     

Synthesizing Red Fluorescent Carbon Dots from Rigid Polycyclic Conjugated Molecules: Dual-Mode Sensing and Bioimaging in Biochemical Applications

Red fluorescent carbon dots (R-CDs) are special desirable for biochemical analysis due to good biological compatibility and deep penetration; however, they remain as bottlenecks due to difficulties in expanding the sp² domain, especially those are fused from rigid polycyclic conjugated molecules (RPCMs) with heteroatom substituents due to huge steric hindrance and heteroatom blockage toward graphic lattice. Here, an RPCM with heteroatom substituents, 1,5-diamino-4,8-dihydroxyanthraquinone (DDAQ), based self-doped R-CDs with PL emission at 635 nm is reported. Further investigations reveal that the expanding, hybrid sp² domain with indanthrone tannin structure from DDAQ is mainly responsible for the obtained red fluorescence of R-CDs. Taking advantage of optical properties, R-CDs are considered to construct a colorimetric/fluorescent dual mode sensing array for quantifying trace levels of Fe³⁺ and glyphosate based on the static quenching, and a biomarker for cell imaging. The CD-based sensors exhibit outstanding recovery, high selectivity, and sensitivity, also facilitated dual-mode detection with the naked-eye. The R-CDs have low cytotoxicity, good cell membrane penetration for rapid cell entry, and high resolution, demonstrating their potential for biolabeling and bioanalytic applications.