Chemometric analysis of disubstituent effects on the 13C chemical shifts of the carboxyl carbons (deltaCO) of benzoic acids. A comparative study of the substituent effects on the strength of benzoic acids in apolar aprotic media

The results of measurements of substituent induced chemical shifts of carboxyl carbons (deltaCO) of dichloro- and difluorobenzoic acids, including the monosubstituted ones with substituents at meta- and/or ortho- positions, in chloroform-d and strengths of these acids (log K) in chlorobenzene show an anomalous reverse trend between deltaCO and log K, while the electron density at carboxyl carbons should influence similarly both deltaCO and log K. A detailed chemometric analysis of comparison of disubstituent effects between deltaCO and log K on the basis of Fujita-Nishioka's multiparameter approach and assumption of additivity of substituent effects shows a dominance of the localized pi-polarization mechanism relative to simple electrostatic effects upon deltaCO. Further, steric factors play a significant role in determining deltaCO whereas with respect to log K they were insignificant. The overall anomaly has been rationalized keeping in mind that, while log K is a gross measure of energy differences between the ionized and unionized forms of the acids, deltaCO is a very sensitive probe for determining changes in electron density at the carboxyl carbon of the unionized acid.     

局地强迫激发的非线性长波扰动

利用扰动法导得了非线性强迫Boussinesq方程,利用数值解讨论了地形和外源等局地强迫激发的非线性长波扰动的一般性状和时间演变特征,并对移动性孤波与地形的相互作用进行了分析研究。     

Confined electron and shallow donor states in graded GaAs/Al Ga As spherical quantum dots

A theoretical study is performed on the confined electron and shallow donor states properties in graded GaAs/Al_xGa_1-xAs spherical quantum dots. The two lowest energy levels of a confined electron are obtained taking into account the dependence of the electron effective mass on the spatial profile of the Al molar fraction. The ground state of a single Si shallow donor, which may be located at an arbitrary position in the structure, is calculated through a variational approach. Depending on the dot interface width and localization, we find that the energy levels of the electron and donor states for the system under study can be blue or red shifted appreciably in comparison to those calculated within the sharp interface picture. We show that it is necessary to have accurate information concerning the interface of semiconductor dots whose samples are used in the experiments, in order to achieve a better understanding of their optical properties. Received 31 May 1999     

Possible Propagating Intrinsic Localized Vibrational Modes for One-Dimensional Klein-Gordon Lattice

A11 possible existed propagating intrinsic localized vibrational modes for the discrete Klein-Gordon lattice are obtained analytically in the whole w(q) space of the system by means of the so-called semidiscrete approximation, with which the carrier wave is treated explicitly while the envelope is described in the continuum approximation. Our investigation shows that, in general, both the pulse-like and kink (antikink) envelope types of the vibrational modes for the system can occur with certain carrier wavenumbers and frequencies in the separated parts of the ω(q) space. And the propagating velocity of the pulse-like modes is either subsonic or nearsonic, abd that of the kink (antikink) modes is either subsonic or supersonic. Our results are similar to or consistent with some results for Klein-Gordon lattice model or other related nonlinear lattice systems by some different methods.     

HL-2A 装置超声分子束注入缓解偏滤器靶板上边缘局域模热通量研究

在HL-2A 装置上优化和发展了偏滤器靶板上的红外测温系统,并利用该系统分析了高约束模放电期间边缘局域模的热沉积分布特性。在高约束模式放电期间,超声分子束注入使边缘局域模所引起的偏滤器靶板上瞬间热通量峰值下降了~60%,并伴随着边缘局域模爆发频率增加了2~3 倍,而等离子体储能仅下降了~8%。分析结果表明,大幅度的丝状结构在超声分子束注入之后得到了有效抑制,沉积到偏滤器靶板上的瞬间热通量峰值也随之下降。此外,在超声分子束注入之后偏滤器室内的热辐射损失大幅度增加,从而耗散了热输运所携带的部分能量,进一步分散了沉积到偏滤器靶板上的能量,有效地保护了偏滤器靶板。     

Discrete vortices on anisotropic lattices

We consider the effects of anisotropy on two types of localized states with topological charges equal to 1 in two-dimensional nonlinear lattices, using the discrete nonlinear Schr?dinger equation as a paradigm model. We find that on-site-centered vortices with different propagation constants are not globally stable, and that upper and lower boundaries of the propagation constant exist. The region between these two boundaries is the domain outside of which the on-site-centered vortices are unstable. This region decreases in size as the anisotropy parameter is gradually increased. We also consider off-site-centered vortices on anisotropic lattices, which are unstable on this lattice type and either transform into stable quadrupoles or collapse. We find that the transformation of off-sitecentered vortices into quadrupoles, which occurs on anisotropic lattices, cannot occur on isotropic lattices. In the quadrupole case, a propagation-constant region also exists, outside of which the localized states cannot stably exist. The influence of anisotropy on this region is almost identical to its effects on the on-site-centered vortex case.     

Coupling-induced excitation of a forbidden surface plasmon mode of a gold nanorod

Using the finite-difference time-domain (FDTD) method, we simulate the coupling between a gold nanorod and gold nanoparticles with different plasmonic resonant frequencies/volumes as well as that between the nanorod and a dielectric nanosphere. The influences of coupling with different nanoparticles on the excitation of a forbidden longitudinal surface plasmon mode of the nanorod under normal incidence are investigated. It is found that the cause of this excitation is the broken symmetry of the local electric field experienced by the nanorod resulting from the charge pileup on the other nanoparticle. This result is valuable for understanding the near-field optical characterization of plasmonic metal nanoparticles. Supported by the National Natural Science Foundation of China (Grant Nos. 10821062 and 10804004), the National Basic Research Program of China (Grant No. 2007CB307001), and the Specialized Research Fund for the Doctoral Program of Higher Education (Grant No. 200800011023) Contributed by GONG QiHuang     

Superfluidity and Anderson localisation for a weakly interacting Bose gas in a quasiperiodic potential

Using exact diagonalisation and Density Matrix Renormalisation group (DMRG) approach we analyse the transition to a localised state of a weakly interacting quasi-1D Bose gas subjected to a quasiperiodic potential. The analysis is performed by calculating the superfluid fraction, density profile, momentum distribution and visibility for different periodicities of the second lattice and in the presence (or not) of a weak repulsive interaction. It is shown that the transition is sharper towards the maximally incommensurate ratio between the two lattice periodicities, and shifted to higher values of the second lattice strength by weak repulsive interactions. We also relate our results to recent experiments.     

Topics in the theory of amorphous materials

In this Colloquium, I describe some current frontiers in the physics of semiconducting amorphous materials and glasses, including a short, but self-contained discussion of techniques for creating computer models, among them the quench from the melt method, the Activation-Relaxation Technique, the decorate and relax method, and the experimentally constrained molecular relaxation scheme. A representative study of an interesting and important glass (amorphous GeSe₃:Ag) is provided. This material is a fast-ion conductor and a serious candidate to replace current FLASH memory. Next, I discuss the effects of topological disorder on electronic states. By computing the decay of the density matrix in real space, and also computing well-localized Wannier functions, we close with a quantitative discussion of Kohn’s Principle of Nearsightedness in amorphous silicon.     

氢掺杂单层石墨体系的晶格动力学研究

采用密度泛函理论研究了氢掺杂单层石墨（graphene）体系,并采用密度泛函微扰理论方法计算了体系局域振动模（LVMs）.结果显示,高频位置的LVMs数目与缺陷中氢原子数相等,而不同掺杂类型的LVMs频谱位置各不相同.研究结果及分析表明,LVMs测量是评估质子辐射下石墨样品的替位氢掺杂类型及其含量的有效方法,该方法可推广应用于研究其他掺杂体系. 关键词： 石墨 局域模式 晶格动力学