基于碳纳米管分子封装的一维电子波函数扫描

利用第一性原理,设计并研究了一类基于单臂碳纳米管的分子封装的分子体系．计算表明,半环葫芦脲类化合物可有效封装碳纳米管,引入微弱的分子间相互作用,对碳纳米管的电子态能级结构分布 仅带来微弱影响．半环葫芦脲分子与碳纳米管在管径方向的一维电子态波函数充分耦合,进而有效改变了一些前沿分子轨道的波函数在管径两头的分布以及相应的电子布居浓度．基于电子输运的模拟,发现半环葫芦脲分子在碳纳米管一维方向滑动时的某个电压下的电导变化可准确反映电子态波函数在相应分子导电通道上的一维分布信息．     

On the concept and existence of solutions for fractional impulsive systems with Hadamard derivatives

In this paper, a class of nonlinear fractional order differential impulsive systems with Hadamard derivative is discussed. First, a reasonable concept on the solutions of fractional impulsive Cauchy problems with Hadamard derivative and the corresponding fractional integral equations are established. Second, two fundamental existence results are presented by using standard fixed point methods. Finally, two examples are given to illustrate our theoretical results.     

R3中一类Kirchhoff型方程变号解的存在性及集中性

本文研究了一类Kirchhoff型方程。利用极大极小原理及惩罚函数方法,证明了上述方程变号解的存在性及集中性,我们的结果推广了文献[4]的结果。     

低As压退火对GaAs(001)表面形貌与重构的影响

在低As压条件下退火处理原子级平坦的GaAs(001) βup 2(2×4)重构表面. 利用扫描隧道显微镜对表面进行研究, 发现随着低As压退火时间的延长, 表面形貌与表面重构的演变同步进行. 表面形貌经历了从有序平坦转变为无序平坦, 然后逐渐恢复到有序平坦状态的过程. 表面重构则由βup 2(2×4)重构逐渐转变为(2×6)重构, 然后再转变为锯齿状的(2×6)重构, 并且表面形貌与表面重构的演变存在一定的相互关系.     

Crystalline Inclusion Compounds: Thiourea and Bis-quaternary Ammonium Salts

Journal of Chemical Crystallography - Two new inclusion compounds, namely 3(CH3)3N+(CH2)3N+(CH3)3·6Br–·8(NH2)2CS·H2O (1) and...     

Consistency check on the fundamental and alternative flux operators in loop quantum gravity

There are different constructions of the flux of triad in loop quantum gravity, namely the fundamental and alternative flux operators. In parallel to the consistency check on the two versions of operator by the algebraic calculus in the literature, we check their consistency by the graphical calculus. Our calculation based on the original Brink graphical method is obviously simpler than the algebraic calculation. It turns out that our consistency check fixes the regulating factor κreg of the Ashtekar-Lewandowski volume operator as1/2, which corrects its previous value in the literature.     

Multiple bifurcation trees of period-1 motions to chaos in a periodically forced,time-delayed,hardening Duffing oscillator

In this paper, bifurcation trees of periodic motions in a periodically forced, time-delayed, hardening Duffing oscillator are analytically predicted by a semi-analytical method. Such a semi-analytical method is based on the differential equation discretization of the time-delayed, nonlinear dynamical system. Bifurcation trees for the stable and unstable solutions of periodic motions to chaos in such a time-delayed, Duffing oscillator are achieved analytically. From the finite discrete Fourier series, harmonic frequency-amplitude curves for stable and unstable solutions of period-1 to period-4 motions are developed for a better understanding of quantity levels, singularity and catastrophes of harmonic amplitudes in the frequency domain. From the analytical prediction, numerical results of periodic motions in the time-delayed, hardening Duffing oscillator are completed. Through the numerical illustrations, the complexity and asymmetry of period-1 motions to chaos in nonlinear dynamical systems are strongly dependent on the distributions and quantity levels of harmonic amplitudes. With the quantity level increases of specific harmonic amplitudes, effects of the corresponding harmonics on the periodic motions become strong, and the certain complexity and asymmetry of periodic motion and chaos can be identified through harmonic amplitudes with higher quantity levels.     

Tailorable PC71BM Isomers: Using the Most Prevalent Electron Acceptor to Obtain High‐Performance Polymer Solar Cells

Despite being widely used as electron acceptor in polymer solar cells, commercially available PC₇₁BM (phenyl‐C₇₁‐butyric acid methyl ester) usually has a “random” composition of mixed regioisomers or stereoisomers. Here PC₇₁BM has been isolated into three typical isomers, α‐, β₁‐ and β₂‐PC₇₁BM, to establish the isomer‐dependent photovoltaic performance on changing the ternary composition of α‐, β₁‐ and β₂‐PC₇₁BM. Mixing the isomers in a ratio of α/β₁/β₂=8:1:1 resulted in the best power conversion efficiency (PCE) of 7.67 % for the polymer solar cells with PTB7:PC₇₁BM as photoactive layer (PTB7=poly[[4,8‐bis[(2‐ethylhexyl)oxy]benzo[1,2‐b:4,5‐b′]dithiophene‐2,6‐diyl][3‐fluoro‐2‐[(2‐ethylhexyl)carbonyl]thieno[3,4‐b]thiophenediyl]]). The three typical PC₇₁BM isomers, even though sharing similar LUMO energy levels and light absorption, render starkly different photovoltaic performances with average‐performing PCE of 1.28–7.44 % due to diverse self‐aggregation of individual or mixed PC₇₁BM isomers in the otherwise same polymer solar cells.