Some Aspects of the Implementation of Scaling Quantum Mechanical Molecular Force Fields

Some features of software implementation of the Pulay scaling procedure are considered. The advantages of the single value decomposition method for maintaining well-conditionality of the scale factor determination problem are demonstrated. The necessity of using a rational number of scale factors is shown. The possibility of obtaining transferable scale factors with the Pulay method and thus predict the vibrational spectra of related compounds is emphasized.     

Fluorination of diamond — C4F9I and CF3I photochemistry on diamond (100)

The radiation-induced decomposition of C₄F₉I and CF₃I overlayers at 119 K on diamond (100) surfaces has been shown to be an efficient route to fluorination of the diamond surface. X-ray photoelectron spectroscopy has been used for photoactivation as well as for studying the photodecomposition of the fluoroalkyl iodide molecules, the attachment of the photofragments to the diamond surface, and the thermal decomposition of the fluoroalkyl ligands. Measured chemical shifts agree well with ab initio calculations of both C 1s and F 1s binding energies. It is found that chemisorbed CF₃ groups on diamond (100) decompose by 300 K whereas C₄F₉ groups decompose over the range 300 to 700 K and this reactivity difference is rationalized on steric grounds. Both of these thermal decomposition processes produce surface C---F bonds on the diamond. The surface C---F species thermally decompose over a wide temperature range extending up to 1500 K. Hydrogen passivation of the diamond surface is ineffective in preventing free radical attack from the photodissociated products of the fluoroalkyl iodides; I atoms produced photolytically abstract H from surface C---H bonds to yield hydrogen iodide at 119 K allowing diamond fluorination. The attachment of chemisorbed F species to the diamond (100) surface causes band bending as the surface states are occupied as a result of chemisorption. This results in a shift to higher binding energy of the diamond-related C 1s levels present in the surface and subsurface regions which are sampled by XPS on the diamond. The use of photoactivation of fluoroalkyl iodides for the fluorination of diamond surfaces provides a convenient route compared to other methods involving the action of atomic F, molecular F₂, XeF₂ and F-containing plasmas.     

一个电磁感应佯谬及其理论分析

提出一个令人困惑的电磁感应问题，并运用电磁学理论对其进行了详尽的理论分析。     

The Properties of Light Pressure Force with High Order in Laser Fields

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Resolving Discrepancy between Theoretical and Experimental Optical Trapping Forces Using Effects of Beam Waist and Trapping Position Displacement due to Gravity

Optical trapping forces of polystyrene microspheres are analyzed both theoretically and experimentally, and comparisons are made between the two. Discrepancies are mainly caused by straight-ray approximation for axial trapping, and by trapping-position vertical displacement due to gravity for transverse trapping.     

用力敏传感器测量乙醇水溶液的表面张力系数与浓度的关系

用硅压阻式力敏传感器测量了纯水、乙醇的表面张力系数，并测量了不同浓度的乙醇水溶液的表面张力系数，得到了乙醇水溶液的表面张力系数随浓度的变化曲线．     

Annealing behavior of gel‐spun polyethylene fibers at temperatures lower than needed for significant shrinkage

The annealing at 373 K of ultrastrong, gel‐spun polyethylene (PE) has been studied. At this temperature, the fibers show no significant shrinkage. Still, a significant decrease in the mechanical properties is observed. The fibers have been analyzed with differential scanning calorimetry (DSC), temperature‐modulated differential scanning calorimetry (TMDSC), atomic force microscopy (AFM), and small‐angle X‐ray scattering (SAXS). During the annealing, the glass transition of the intermediate phase is exceeded, as shown by DSC. When split for structure analysis by AFM, the annealed fibers undergo plastic deformation around the base fibrils instead of brittle fracture. The quasi‐isothermal TMDSC experiments are compared to the minor structural changes seen with SAXS and AFM. The loss of performance of the PE fibers at 373 K is suggested to be caused by the oriented intermediate phase, and not by major changes in the structure or morphology. The overall metastable, semicrystalline structure is shown by TMDSC to posses local regions that can melt reversibly. © 2003 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 41: 403–417, 2003     

Polarization modification of PZT thin films by means of electric fields and stress in scanning force microscopy

Polarization switching in scanning force microscopy (SFM) is influenced by both electric fields and stress, whereby the latter can arise inherently from Maxwell stress. We discuss the influence of electric charges and of the polarization asymmetry on the switching behaviour. For single crystallites of PZT(53/47) thin films, the sectors for ferroelectric, ferroelastoelectric and ferroelastic switching are represented in a field-stress map. The influence of stress on the second harmonic of the SFM is also discussed.     

Differentiation between tracks and damages in SSNTD under the atomic force microscope

We have observed three-dimensional sponge-like structures as well as strips of connecting pits on the surface of the LR 115 detector after etching, which can be confused with the small tracks formed after short etching time. We have employed an atomic force microscope (AFM) to study these “damages” as well as genuine alpha tracks for short etching time. It was found that while the track and damage openings could be similar in size and shape, the depths for the damages were consistently smaller. Therefore, the depth of the pits will serve as a clear criterion to differentiate between tracks and other damages. The ability to discriminate between genuine tracks from other damages is most important for etching for short time intervals.     

新型AFM探针的制备及应用

采用熔拉 -腐蚀复合方法 ,将普通单模石英光纤制成直锥形光纤探针。利用自制工具将探针打弯 ,制成悬臂式光纤探针 ,在AFM上取得了较理想的测试结果。将自制光纤探针和商用硅材料探针获得的两种扫描图像进行了对比 ,分析了悬臂式光纤探针的特点