Synthesis and Growth Mechanism： A Novel Fishing Rod-Shaped GaN Nanorods

A novel fishing rod-shaped GaN nanorod is successfully fabricated through a new method by using the two-step growth technology. This growth method is applicable to continuous synthesis and is able to produce a large number of single-crystalline GaN nanorods with a relatively high purity and at a low cost. X-ray diffraction, scanning electron microscopy and high-resolution transmission electron microscopy are used to characterize the as- synthesized nanorods. The results show that most of the nanorods consist of a main rod and a top curved thread. It is single-crystal GaN with hexagonal wurtzite structure. The representative photoluminescence spectrum at room temperature exhibits a strong UV light emission band centered at 370.8nm. Furthermore, a possible two-stage growth mechanism of the fishing rod-shaped GaN nanorod is also briefly discussed.     

Effects of V/III ratio on the growth of a-plane GaN films

The non-polar a-plane GaN is grown on an r-plane sapphire substrate directly without a buffer layer by metal-organic chemical vapour deposition and the effects of V/III ratio growth conditions are investigated. Atomic force microscopy results show that triangular pits are formed at a relatively high V/III ratio, while a relatively low V/III ratio can enhance the lateral growth rate along the c-axis direction. The higher V/III ratio leads to a high density of pits in comparison with the lower V/III ratio. The surface morphology is improved greatly by using a low V/III ratio of 500 and the roughness mean square of the surface is only 3.9 nm. The high resolution X-ray diffraction characterized crystal structural results show that the rocking curve full width at half maximum along the m axis decreases from 0.757° to 0.720°, while along the c axis increases from 0.220° to 0.251° with the V/III increasing from 500 μmol/min to 2000 μmol/min, which indicates that a relatively low V/III ratio is conducible to the c-axis growth of a-plane GaN.     

A semiclassical molecular dynamics of the photochromic ring-opening reaction of spiropyran

The photochromic ring-opening reaction of spiropyran(SP) has been investigated by a realistic semiclassical dynamics simulation,accompanied by SA3-CASSCF(12 10)/MS-CASPT2 potential energy curves(PECs) of S0–S2.The main simulation results show the dominate pathway corresponds to the ringopening process of trans-SP to form the most stable merocyanine(MC) product.These findings provide more important complementarity for interpreting experimental observations.     

碳纳米管电子学的研究与进展

简单回顾了碳纳米管的电学性质以及各种基于碳纳米管的电子器伯,最新发现的碳纳米管的双极型性质也作了简单报道，着重讨论了由碳纳米管构成的逻辑电路，阐明了碳纳米管电子学发展过程将遇到的困难和挑战，了碳纳米管电子学的未来和应用前景。     

Self-assembly, molecular dynamics, and kinetics of structure formation in dipole-functionalized discotic liquid crystals

The self-assembly, the molecular dynamics, and the kinetics of structure formation are studied in dipole-functionalized hexabenzocoronene (HBC) derivatives. Dipole substitution destabilizes the columnar crystalline phase except for the dimethoxy- and monoethynyl-substituted HBCs that undergo a reversible transformation to the crystalline phase. The disk dynamics are studied by dielectric spectroscopy and site-specific NMR techniques that provide both the time-scale and geometry of motion. Application of pressure results in the thermodynamic phase diagram that shows increasing stability of the crystalline phase at elevated pressures. Long-lived metastability was found during the transformation between the two phases. These results suggest new thermodynamic and kinetic pathways that favor the phase with the highest charge carrier mobility.     

Two-dimensional graphene nanoribbons

A new synthetic strategy toward novel linear two-dimensional graphene nanoribbons up to 12 nm has been established. The nanoribbons are characterized by MS, UV/vis, and scanning tunneling microscopy (STM). Various microscopic studies of these novel structures showed a high tendency to self-assemble.     

Trans-cis photoisomerization of azobenzene by n →π^＊ excitation： A semiclassical dynamics study

A realistic dynamics simulation study is reported for the trans-cis photoisomerization of azobenzene triggered by the n →π^＊ excitation and the results show that the formation ofcis isomer follows the rotational motion around the N=N bond. The simulation find that the CNN bond angle bending vibrations also play a significant role in the vibronic coupling between the HOMO and LUMO, which essentially leads a nonadiabatic transition of the molecule to the electronic ground state.     

Detailed dynamics of the nonradiative deactivation of adenine: a semiclassical dynamics study

A realistic dynamics simulation study is reported for the ultrafast radiationless deactivation of 9H-adenine. The simulation follows two different excitations induced by two 80 fs (fwhm) laser pulses that are different in energy: one has a photon energy of 5.0 eV, and the other has a photon energy of 4.8 eV. The simulation shows that the excited molecule decays to the electronic ground state from the (1)pipi* state in both excitations but through two different radiationless pathways: in the 5.0 eV excitation, the decay channel involves the out-of-plane vibration of the amino group, whereas in the 4.8 eV excitation, the decay strongly associates with the deformation of the pyrimidine at the C 2 atom. The lifetime of the (1) npi* state determined in the simulation study is 630 fs for the 5.0 eV excitation and 1120 fs for the 4.8 eV excitation. These are consistent with the experimental values of 750 and 1000 fs. We conclude that the experimentally observed difference in the lifetime of the (1) npi* state at various excitations results from the different radiationless deactivation pathways of the excited molecule to the electronic ground state.     

A novel and convenient protocol for synthesis of alpha-haloacrylates

A novel and convenient protocol for synthesis of alpha-haloacrylates starting from phosphonium ylide and aldedyde or alcohol was described. Halodimethylsulfonium halide was used for the first time in halogenation of phosphonium ylide. Good yield as well as a high Z/E ratio were shown in representative cases, and an umpolung dimethyl sulfide-ylide species might be involved as an intermediate.     

Monolayer structure of tetracene on Cu (100) surface: parallel geometry

The geometrical arrangement of tetracene on Cu (100) surface at monolayer coverage is studied by using scanning tunneling microscopy measurement and density functional theory (DFT) calculations. Tetracene molecule is found to be oriented with its molecular plane parallel to the substrate surface, and no perpendicular geometry is observed at this coverage. The molecule is aligned either in the [011] or [011] direction due to the fourfold symmetry of the Cu (100) surface. DFT calculations show that the molecule with the "flat-lying" mode has larger adsorption energy than that with the "upright standing" mode, indicating that the former is the more stable structure. With the flat-lying geometry, the carbon atoms prefer to be placed between surface Cu atoms. The molecular center prefers to be located at the bridge site between two nearest surface Cu atoms.