混合团簇Cu12A(A=Fe、Co、Ni)结构及能量特性的密度泛函研究

以Cu13非紧致低对称性基态结构及四种13原子高对称性（Ih、Oh、D5h、D3h）密堆积结构为初始构型，通过不等价位原子替换，利用密度泛函理论系统研究了Cu12A(A=Fe、Co、Ni）混合团簇的结构及能量特性．结果表明：Cu12A(A=Fe、Co)团簇的基态结构均以Ih替换结构为主，且均倾向于中心位置替代的高对称性结构，而Cu12Ni团簇基态则为与Cu13类似的非紧致低对称性结构；Fe、Co、Ni三者对Cu13基态各不等价位替代结构稳定性序列基本相同，而对四种高对称性结构相应中心替代构型稳定性均高于表面替代构型（且Fe、Co均明显强于Ni）；对各混合团簇基态结构均无明显同分异构现象.     

混合团簇Cu11Fe2的的密度泛函研究

以Cu13非紧致低对称性基态结构及四种13原子高对称性（Ih、Oh、D5h、D3h）密堆积结构为初始构型，通过不等价位原子替换，利用密度泛函理论系统研究了Cu11Fe2混合团簇的稳定性及磁性．结果表明：对四种高对称性结构相应中心位替代构型稳定性均高于双表面位替代构型；Cu11Fe2团簇的基态结构为含一个中心位替代和一个表面位替代的Ih替换结构，这与Cu13的基态结构完全不同；Cu11Fe2无明显近基态同分异构现象；相较Cu13团簇、Cu11Fe2团簇的稳定性及磁性均得到增强．     

混合团簇Cu_(11)Fe_2的的密度泛函研究

以Cu13非紧致低对称性基态结构及四种13原子高对称性(Ih、Oh、D5h、D3h)密堆积结构为初始构型,通过不等价位原子替换,利用密度泛函理论系统研究了Cu11Fe2混合团簇的稳定性及磁性.结果表明:对四种高对称性结构相应中心位替代构型稳定性均高于双表面位替代构型;Cu11Fe2团簇的基态结构为含一个中心位替代和一个表面位替代的Ih替换结构,这与Cu13的基态结构完全不同;Cu11Fe2无明显近基态同分异构现象;相较Cu13团簇、Cu11Fe2团簇的稳定性及磁性均得到增强.     

密度泛函理论研究混合团簇Al12X(X=Sc、Ti、V、Gr、Mn、Fe、Co、Ni、Cu、Zn)的结构和磁性

以四种13原子高对称性(Ih、Oh、D5h、D3h)密堆积结构为初始构型,通过不等价位原子替换,利用密度泛函理论系统研究了Al12 X(X=Sc、Ti、V、Cr、Mn、Fe、Co、Ni、Cu、Zn)掺杂团簇的结构及磁性.结果表明:除Al12 Cr和Al12Fe以外,其它Al12X团簇的基态结构均以Ih替换结构为主,其中前3d元素(X=Sc、Ti、V、Mn)倾向于表面位置替换,而后3d元素(X=Co、Ni、Cu、Zn)则倾向于中心位置替换;Al12 Cr和Al12Fe团簇以Oh结构的表面替换为基态结构;对多数3d元素(X=Ti、V、Cr、Fe、Co、Zn)其掺杂团簇均出现明显的近能同分异构现象;相较纯Al13团簇掺杂团簇普遍体现出磁性增强效应.     

密度泛函理论研究混合团簇Al12X(X=Sc、Ti、V、Gr、Mn、Fe、Co、Ni、Cu、Zn)的结构和磁性

以四种13原子高对称性（Ih、Oh、D5h、D3h）密堆积结构为初始构型,通过不等价位原子替换,利用密度泛函理论系统研究了Al12X(X=Sc、Ti、V、Cr、Mn、Fe、Co、Ni、Cu、Zn）掺杂团簇的结构及磁性．结果表明：除Al12Cr和Al12Fe以外,其它Al12X团簇的基态结构均以Ih替换结构为主,其中前3d元素(X=Sc、Ti、V、Mn)倾向于表面位置替换,而后3d元素(X=Co、Ni、Cu、Zn)则倾向于中心位置替换;Al12Cr和Al12Fe团簇以Oh结构的表面替换为基态结构;对多数3d元素(X=Ti、V、Cr、Fe、Co、Zn)其掺杂团簇均出现明显的近能同分异构现象;相较纯Al13团簇掺杂团簇普遍体现出磁性增强效应．     

中性及带电混合团簇Al12X(X=Li、Na、K、Rb、Cs结构和磁性的密度泛函研究

以四种13原子高对称性(Ih、Oh、D5h、D3h)密堆积结构为初始构型,通过不等价位原子替换,利用密度泛函理论系统研究了中性及带电Al12X(X=Li、Na、K、Rb、Cs)混合团簇的结构及磁性.结果表明:带电影响团簇稳定性序列且带正电影响显著强于负电情形;相较负电,对中性Al12X及正电Al12X+团簇基态均出现明显的近能同分异构现象;相较中性团簇,带电各混合团簇化学活性普遍降低;全部混合团簇基态均体现出磁矩最小化效应.     

ConCu(38-n)(n=0～38)团簇基态结构和熔化行为

基于半经验的Gupta多体势采用遗传算法和分子动力学方法并结合模淬火技术,系统研究了ConCu(38-n)(n=0～38)团簇的基态结构与熔化行为．结果表明：除Co7Cu31团簇基态为类Ih结构外,其它ConCu(38-n)混合团簇的基态结构均是在单质Cu38（Co38）的Oh基态结构基础上的畸变;对于混合团簇的基态结构,随Co原子增加均表现出Co原子先占中心后占表面的特征;通过分析基态团簇二阶差分能和混合能表明Co7Cu31和Co14Cu24为幻数结构团簇;ConCu(38-n)混合团簇在熔化过程中均表现出热容曲线无明显宽峰的异常熔化行为;通过对团簇原子等价指数和淬火结构势能分布图对团簇异常熔化行为进行了分析表征,指出在团簇熔化过程中两种动力学稳定结构（类Oh结构与类Ih结构）之间的相互竞争对团簇熔化行为的重要影响．     

利用Gupta势研究ConCu13-n (n=1～12)混合团簇的基态结构和熔化行为

利用Gupta多体相互作用势结合遗传算法和分子动力学方法模拟研究了ConCu13-n (n=0～13)单质及混合团簇的基态结构和熔化行为,结果表明：ConCu13-n (n=1~12)混合团簇的基态结构均是在单质Co13、Cu13基态二十面体基础之上的畸变,Co原子先占据中心后占据表面,表面上的Co原子总连接在一起,抱团分布;分析二级差分能和混合能发现Co1Cu12、Co7Cu6具有相对高的稳定性,可视为幻数结构团簇;ConCu13-n (n=1~12)混合团簇的熔点均位于Co13、Cu13单质团簇的熔点之间,且随着Co原子数目的增多总体呈上升趋势,但在n=3时出现反常（熔点降低）,这可归因于Co3Cu10的基态与第一激发态之间的能量差远小于Co2Cu11的相应值。     

利用Gupta势研究ConCu13-n (n=1～12)混合团簇的基态结构和熔化行为

利用Gupta多体相互作用势结合遗传算法和分子动力学方法模拟研究了ConCu13-n(n==0～13)单质及混合团簇的基态结构和熔化行为,结果表明:ConCu13-n(n=1～12)混合团簇的基态结构均是在单质Co13、Cu13基态二十面体基础之上的畸变,Co原子先占据中心后占据表面,表面上的Co原子总连接在一起,抱团分布;分析二级差分能和混合能发现Co1Cu12、Co7C6具有相对高的稳定性,可视为幻数结构团簇;ConCu13-n(n=1～12)混合团簇的熔点均位于Co13、Cu12单质团簇的熔点之间,且随着Co原子数目的增多总体呈上升趋势,但在n=3时出现反常(熔点降低),这可归因于Co3Cu10的基态与第一激发态之间的能量差远小于Co2Cu11的相应值.     

Fe-Ni混合团簇基态结构的遗传算法研究

采用半经验的Gupta多体势结合遗传算法对不同组分的FenNim(N=n+m,N=13,38)混合团簇的基态结构和性质进行了模拟研究.结果显示:总原子数为13的混合团簇基态几何构型是基于单质团簇的基态二十面体结构,并且随着Fe原子数的增加表现出Fe原子首先占据中心位置的规律性;对总原子数为38的混合团簇,在轻混合(类掺杂)情形(n≤15,34≤n≤38)下基态几何构型为类似于纯单质团簇基态的截角八面体结构,而在重混合(n=16～33)时基态几何结构表现为不同于单质团簇的类截角二十面体构型;分析二级差分能表明Fe1Ni12、Fe7Ni31及Fe14Ni24具有相对高的稳定性,我们提出了基于有效键数的简化模型以解释此幻数结构序列.     

Low-frequency radio spectra of crab nebula,Virgo A,and Cygnus A

The results of absolute flux density measurements are presented for discrete radio sources 3C 144, 3C 274, and 3C 405 at 5.6 and 8.9 MHz. The new data are used in the discussion of their low-frequency radio spectra to specify physical conditions in radio galaxies Virgo A, Cygnus A, and supernova remnant Crab nebula.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Radiofizika, Vol. 39, No. 8, pp. 945–958, August, 1996.The author expresses his gratitude to the Russian Foundation for Fundamental Research for financial support of this work under Grants No. 93-02-17073 and No. 96-08-18508.     

Composite A,B,C,D-IRF-model invariants

In this work the introduction of generalized A,B,C,D interaction-round-a-face model invariants related to composite braid group representations will be proposed. The invariant polynomials are obtained in the framework of Witten's Chern-Simons theory summarizing recent works on link invariants. The primary intention is to present explicitly neglected results in the latter area and to outline in a pedagogical way the computation of a variety of known and new invariants. The close relationship of the topological interpretation of link invariants and the notion of generalized knot polynomials derived from integrable models in statistical mechanics is emphasized.     

A scalar-mode representation of stochastic, planar, electromagnetic sources

A very useful theoretical tool for investigating coherence properties of stochastic scalar sources and stochastic scalar fields is the so-called coherent-mode representation. We introduce a somewhat similar new representation for planar, secondary stochastic electromag netic sources which generate beams. It consists of three expansions for the three independent elements of the 2 × 2 electric cross-spectral density matrix of the beam. The expansion of the diagonal elements of the matrix are coherent-mode representations in the sense of the scalar theory. The third one, for each off-diagonal element, is a bi-modal expansion, expressed in terms of the coherent modes of the diagonal elements.     

The Compensation of Large Ion Energy Spread by Multigap Grid Reflectors of Time-of-Flight Mass Spectrometers: Cases of Catastrophes A4, A5, A6, and A7

Technical Physics - The problem of compensation of the initial energy spread of ions by multigap reflectors of time-of-flight mass spectrometers with grids has been considered. Cases of...     

A simple, non-dispersive, broadband, piezo-driven, continuously-variable laser output-coupler

A simple laser output-coupler is presented. The single pass coupling fraction may be smoothly and continuously varied from 0 to 0.8. The output coupler is broadband, essentially non-dispersive and its operation does not result in misalignment of the laser resonator.     

A high-performance, low-cost, leading edge discriminator

A high-performance, low-cost, leading edge discriminator has been designed with a timing performance comparable to state-of-the-art, commercially available discriminators. A timing error of 16 ps is achieved under ideal operating conditions. Under more realistic operating conditions the discriminator displays a timing error of 90 ps. It has an intrinsic double pulse resolution of 4 ns which is better than most commercial discriminators. A low-cost discriminator is an essential requirement of the GRAPES-3 experiment where a large number of discriminator channels are used.     

A high precision,polychromatic, automatic ellipsometer

The design and performance of a versatile, high precision, automatic ellipsometer, which follows rapid changes in surface properties, scans through the entire visible spectrum and through angles of incidence between 50° and 89°, is described. The state of polarization of the light beam is phase and amplitude modulated by means of two Faraday modulators working at a single frequency but in quadrature. Out-of-balance error signals are electronically processed and applied to a servodrive system which rotates the polarizing elements to the null positions. The angular positions of the prisms are measured by means of moiré fringe-counting systems which have digital displays reading to 0.001° over a range of 360°. The absolute accuracy of measurement of Δ and ψ, once all effects of intrinsic component imperfections and misalignments have been minimised, is better than ±0.013° in ψ and ±0.014° in Δ. The ellipsometer has been shown to work satisfactorily for a wide range of surface problems and in particular for surfaces with reflectivities as low as 0.001. The mechanical construction of the ellipsometer allows simultaneous movement of the two optical arms in opposite directions hence allowing a change in angle of incidence to be effected without any sample realignment. The ellipsometer has been designed with a sufficiently large sample space to allow the inclusion of bulky environmental chambers such as cryostats or vacuum systems and may be used to examine either vertical or horizontal surfaces.