Molecular logic gates based on spin caloritronic transport properties of Mn phthalocyanine nanoribbon

Based on the density functional theory along with nonequilibrium Green's function technique, we investigate the spin caloritronic transport properties of ferromagnetic one-dimensional Mn phthalocyanine nanoribbon under different magnetic configurations. The results demonstrate the thermally-driven spin-dependent currents depend strongly on the choice of magnetic configuration. The underlying mechanism is analyzed by the Fermi-Dirac distribution function, spin-resolved transmission spectra, band structures and current spectra. And based on those intriguing spin caloritronic transport properties, we design thermal spin AND, OR and NOT molecular logic gates.     

Study on the normalized Laplacian of a penta-graphene with applications

Let L _n denote a linear pentagonal chain with 2n pentagons. The penta-graphene (penta-C), denoted by R _n is the graph obtained from L _n by identifying the opposite lateral edges in an ordered way, whereas the pentagonal Möbius ring is the graph obtained from the L _n by identifying the opposite lateral edges in a reversed way. In this paper, through the decomposition theorem of the normalized Laplacian characteristic polynomial and the relationship between its roots and the coefficients, an explicit closed-form formula of the multiplicative degree-Kirchhoff index (resp. Kemeny's constant, the number of spanning trees) of R _n is obtained. Furthermore, it is interesting to see that the multiplicative degree-Kirchhoff index of R _n is approximately of its Gutman index. Based on our obtained results, all the corresponding results are obtained for .     

Defect engineering on the electronic and transport properties of one-dimensional armchair phosphorene nanoribbons

We investigate the electronic and transport properties of one-dimensional armchair phosphorene nanoribbons(APNRs) containing atomic vacancies with different distributions and concentrations using ab initio density functional calculations. It is found that the atomic vacancies are easier to form and detain at the edge region rather than a random distribution through analyzing formation energy and diffusion barrier. The highly local defect states are generated at the vicinity of the Fermi level, and emerge a deep-to-shallow transformation as the width increases after introducing vacancies in APNRs.Moreover, the electrical transport of APNRs with vacancies is enhanced compared to that of the perfect counterparts. Our results provide a theoretical guidance for the further research and applications of PNRs through defect engineering.     

Rb吸附石墨烯纳米带电子性质和光学性质的研究

本文基于密度泛函理论的第一性原理方法了计算了Rb、O和H吸附石墨烯纳米带的差分电荷密度、能带结构、分波态密度和介电函数,调制了石墨烯纳米带的电子性质和光学性质,给出了不同杂质影响材料光学特性的规律.结果表明本征石墨烯纳米带为n型直接带隙半导体且带隙值为0.639 eV;Rb原子吸附石墨烯纳米带之后变为n型简并直接带隙半导体,带隙值为0.494eV;Rb和O吸附石墨烯纳米带变为p型简并直接带隙半导体,带隙值增加为0.996eV;增加H吸附石墨烯纳米带后,半导体类型变为n型直接带隙半导体,且带隙变为0.299eV,带隙值相对减小,更有利于半导体发光器件制备.吸附Rb、O和H原子后,石墨烯纳米带中电荷密度发生转移,导致C、Rb、O和H之间成键作用显著.吸附Rb之后,在费米能级附近由C-2p、Rb-5s贡献;增加O原子吸附之后,O-2p在费米能级附近贡献非常活跃,杂化效应使费米能级分裂出一条能带;再增加H原子吸附之后,Rb-4p贡献发生蓝移,O-2p在费米能级附近贡献非常强,费米能级分裂出两条能带.Rb、O和H的吸附后,明显调制了石墨烯纳米带的光学性质.     

孔洞石墨烯纳米带的电子输运性质

基于密度泛函理论的计算模拟, 对含有孔洞的zigzag型石墨烯纳米带(N=17, N为碳链数目)结构进行优化, 进一步计算得到体系存在不同孔洞时的电子输运性质. 研究结果表明: 当存在单个孔洞时, 体系的导电性不仅与量子限域效应有关, 还受到孔洞对称性的束缚, 且斜向对称比纵向对称受到的束缚更大; 对于双孔洞的情况, 由于孔洞间的耦合作用, 体系的导电性在较大距离范围内大体上随孔洞间距的增大而增强, 同时会出现一些量子现象, 这可用一维对称双势垒模型来解释.     

六角氮化硼纳米带的几何和电子结构理论研究

本文采用密度泛函B3LYP方法在6-31G*水平上，对一系列不同宽度的锯齿型和扶手椅型六角氮化硼纳米带进行了理论研究。结果表明纳米带宽度对体系的性质有规律性的影响。随着宽度的增加，纳米带不同位置的硼氮键键长差异逐步减小从而提高了整个体系的共轭性；锯齿型纳米带的能隙单调减小而扶手椅型纳米带的能隙在减小的同时出现振荡，且振幅随宽度逐渐减小。锯齿型氮化硼纳米带的化学势在特定宽度出现了极值点。前线分子轨道的分布随着宽度的增加出现了非均匀分布，呈现出向边界偏移的现象。     

近场光学显微镜研究CdS0.65Se0.35纳米带空间分辨光致荧光谱

通过热蒸发方法成功制备出CdS_0.65Se_0.35纳米带，得到的纳米带表面光滑，宽度厚度均一，表现出很高的结晶质量.使用近场光学显微镜对纳米带室温下的带边荧光波导和光致荧光近场光谱进行研究.发现CdS_0.65Se_0.35纳米带呈现良好的光波导的特性；同时通过近场光学显微镜得到的空间分辨光谱，发现随着传播距离的增大，纳米带的光致荧光光谱有持续的红移现象.这种光谱红移现象是带间跃迁过程中带尾态的吸收效应引起的，并作了光谱带尾态吸收的理论模拟与实验结果进行比较.光波导传输过程中光谱的变化反映了信息在整个传导过程中的情况，体现了信息传递过程中的稳定性和有效性.三元合金材料CdS_0.65Se_0.35纳米带的波导和光谱性质研究，对于其他组分可调的三元合金纳米结构的制备和研究，及发展新型的纳米功能器件有重要意义.     

Energy exchange between vibration modes of a graphene nanoflake oscillator: Molecular dynamics study

We investigated the oscillatory behaviors of a square graphene-nanoflake (GNF) on a rectangular GNF via classical molecular dynamics simulations, and analyzed the energy exchange and the oscillation frequencies for three different modes. The simulation results using a model structure show that the GNF oscillator can be considered as a high frequency oscillator. As its initial velocity increases, its telescoping region increases, then its structural asymmetry along the axis due to own small rotation exerted asymmetric van der Waals (vdW) force on it, and finally, this asymmetric vdW force enhances its rotational motions during its axial translational motions. So the initial kinetic energy of the axial translational motion is changed into the energy of the orthogonal vibrational and the rotational motions. Its resonance frequencies are dependent on the aspect ratio of the bottom rectangular GNF, the difference between the lengths of the GNF oscillator and the bottom rectangular GNF, and the initial velocity.     

含氮-空位缺陷锯齿状石墨烯纳米条带中负微分电阻和自旋过滤效应

采用第一性原理和非平衡格林函数方法,系统研究了含氮空位缺陷锯齿状石墨烯纳米条带的自旋极化输运特性．理论计算结果表明边界非对称的这类石墨纳米条带的基态具有铁磁性,由其构建的分子结中负微分电阻效应具有鲁棒性,是电极局域的态密度及依赖偏压的散射区-电极耦合作用结果．此外,在特定偏压区域还观察到几乎完美的自旋过滤效应．     

Modulation of the Second Order Nonlinear Optical Properties of Helical Graphene Nanoribbons Through Introducing Azulene Defects or/and BN Units

The current study has obtained excellent potential nonlinear optical(NLO) materials by combining density functional theory methods with sum-over-states model to predict the second order NLO properties of helical graphene nanoribbons(HGNs) through introducing azulene defects or/and BN units. The introduction of these functional groups deforms the pristine HGN (compression or tension) and enhances obviously the static first hyperpolarizability(<b₀>) of system by up to two orders of magnitude. The tensor components along the helical axis of HGNs play a dominant role in the total <b₀>. The azulene defects and the BN units polarize the pristine HGN to different degrees, and the azulenes and contiguous benzenes are involved in the major electron excitations with significant contributions to <b₀> but the BN units are not. The BN-doped chiral HGNs have good kinetic stability and strong second order NLO properties(6.84×10⁵×10^-30 esu), and can be a potential candidate of high-performance second order NLO materials. The predicted two-dimensional second order NLO spectra provide useful information for further exploration of those helicenes for electro-optic applications.