密度泛函理论计算内掺氢分子富勒烯H2＠C60及其二聚体的几何结构和电子结构

采用密度泛函理论中的广义梯度近似(generalized gradient approximation,简称GGA),对内掺氢分子富勒烯H₂＠C₆₀及其二聚体的几何结构和电子结构进行了计算研究.发现无论是在H₂＠C₆₀单体,还是在其二聚体中,氢倾向以分子形式存在于碳笼中心处,且在室温下氢分子可以做自由旋转.电子结构分析表明,氢分子掺入到C₆₀和C₁₂₀中,仅对距离费米能级以下-8eV至-5eV能级处有一定的贡献,其他能级的分布和能隙几乎没有变化. 关键词： 几何结构 电子结构 密度泛函     

H20@C80F60结构稳定性和电子性质的密度泛函研究

采用密度泛函理论(density functional theory,DFT)方法中的广义梯度近似(generalized gradient approximation,GGA),对H20@C80F60结构稳定性和电子性质进行了计算研究.结果表明： H20@C80F60的反应热为236.73eV,大于H20@C80H60的反应热,同时它具有一个3.57eV的较大能隙,说明H20@C80F60具有良好的稳定性．电子结构分析表明：H20@C80F60的最低未占据轨道主要由H原子贡献,而最高占据轨道主要由C原子和F原子贡献,H20@C80F60得电子能力较H20@C80H60有了显著增强．此外,H20@C80F60与H20@C80H60类似,都为闭壳层结构,所有电子均配对,表现为非磁性．     

H20@C80F60结构稳定性和电子性质的密度泛函研究

采用密度泛函理论(density functional theory,DFT)方法中的广义梯度近似(generalized gradient approximation,GGA),对H20@C80F60结构稳定性和电子性质进行了计算研究.结果表明： H20@C80F60的反应热为236.73eV,大于H20@C80H60的反应热,同时它具有一个3.57eV的较大能隙,说明H20@C80F60具有良好的稳定性．电子结构分析表明：H20@C80F60的最低未占据轨道主要由H原子贡献,而最高占据轨道主要由C原子和F原子贡献,H20@C80F60得电子能力较H20@C80H60有了显著增强．此外,H20@C80F60与H20@C80H60类似,都为闭壳层结构,所有电子均配对,表现为非磁性．     

内掺氮富勒烯N_2@C_(60)的几何结构和电子性质的密度泛函计算研究

采用密度泛函理论中的广义梯度近似对内掺氮富勒烯N2@C60的几何结构和电子性质进行计算研究.发现在N2@C60中,氮倾向以分子形式存在于C60中心处.键长分析、能级图、态密度图和电荷分析表明内掺氮分子对C60几何结构和电子结构带来的影响甚微.     

C60富勒烯-巴比妥酸及其二聚体几何结构和电子结构的密度泛函计算研究

采用基于密度泛函理论的广义梯度近似,对C₆₀富勒烯-巴比妥酸及其二聚体的几何结构和电子结构进行了计算研究.发现：C₆₀富勒烯-巴比妥酸只有一种稳定结构,且掺杂巴比妥酸基团对C₆₀分子构型的影响是局域的.C₆₀富勒烯-巴比妥酸的二聚体有三种同素异构体,分别以［6,5］—［6,5］,［6,6］—［6,5］和［6,6］—［6,6］三种方式键合,从能隙大小顺序和总能相对大小来看,［6,6］—［6,6］结构最为稳定.电子结构方面,在C₆₀富勒烯-巴比妥酸单体中,Donor-Acceptor电荷转移体系为C₆₀富勒烯-巴比妥酸,即电荷是从C₆₀向巴比妥酸转移.由前线轨道和自旋布居数得知,C₆₀富勒烯-巴比妥酸单体很好地保留了C₆₀的电磁性质,但稳定性下降,易发生二次加成反应形成二聚体.对于C₆₀富勒烯-巴比妥酸二聚体,Mulliken电荷分析显示,在加成四元环处的碳原子分别得到0104e和0106e电荷,而与它们邻近的碳原子则失去电子,带有正电荷,且距加成位置越近的碳原子失去的电荷越多.在远离加成位置处,碳原子的净电荷变化相对较小.与单体152eV能隙相比,二聚体中的能隙为1.45eV.其前线轨道分布与单体相比,最高占据轨道几乎未变,但最低未占据轨道发生了很大变化. 关键词： 几何结构 电子结构 密度泛函     

C72,La2@C72几何结构和电子性质的计算研究

采用密度泛涵理论(density functional theory,DFT)中的广义梯度近似(generally gradient approximation,GGA)对富勒烯C72和内掺金属La富勒烯La2@C72三种同分异构体的几何结构和电子结构进行研究.发现在C72的三种同分异构体中,满足独立五边形规则(isolated-pentagon-rule,IPR)的C72(D6d)结构最为稳定;在La2@C72三种同分异构体中,有着两对两两相邻五元环(twofused-pentagon)的La2@C72(#10611)结构最为稳定,而满足IPR的La2@C72(D6d)的结构变成了最不稳定结构.从能级图和态密度图分析得知,笼子稳定性的变化与La原子的原子轨道与C72原子轨道之间的杂化有关.Mulliken电荷分析得知,La2@C72(#10611)的两个La原子共转移了约3个电子给C72,并且,它们几乎分布在整个C笼上,形成的电子结构为La23+@C3-72.净自旋分析得知,La2@C72(#10611)中La原子磁性完全淬灭.     

3C-SiC(001)-(2×1)表面原子与电子结构研究

采用广义梯度近似的密度泛函理论方法计算了3C-SiC（001）-（2×1）表面的原子及电子结构．计算结果表明,3C-SiC（001）-（2×1）表面为非对称性的Si二聚体模型,其二聚体的Si原子间键长为0.232 nm．电子结构的计算结果表明,在费米能级处有明显的态密度,因此3C-SiC（001）-（2×1）表面呈金属性．在带隙附近存在四个表面态带,一个位于费米能级附近,一个位于费米能级以上5 eV处,另外两个位于费米能级以下的价带中． 关键词： 碳化硅 密度泛函理论计算 原子结构 电子结构     

PuH2分子电子结构的DVM研究

关于钚的氢化物的分子结构和分子光谱公开解密的资料与数据甚少.基于密度泛函理论的全数值自洽场计算方法——离散变分方法(DVM)，数值解相对论的Dirac方程，在自由的钚原子和氢原子波函数的数值基及原子能级基础上计算了全电子的PuH2分子电子结构.得到PuH2分子基态最佳参数为键长Pu—H=0208617nm，键角θ°(H—H)=115.011°，轨道总能量为-19838.6630 a.u.，费米能级EF=-12.571eV. 比较了冻芯与非冻芯全电子计算结果.     

富勒烯衍生物C60(CF3)n(n=2,4,6,10)几何结构和电子性质变化规律的密度泛函研究

采用密度泛函理论中的广义梯度近似对C60(CF3)n (n=2,4,6,10)几何结构和电子性质的变化规律进行了计算研究.发现在C60(CF3)4可能稳定存在的三种同分异构体中,具有p-p-p加成方式的衍生物热力学性质最为稳定;在C60(CF3)6可能稳定存在的三种同分异构体中,具有p-p-p-m-p加成方式的衍生物热力学性质最为稳定.对C60(CF3)2,C60(CF3)4,C60(CF3)6和C60(CF3)10四种加成衍生物的几何结构分析可知:随着CF3加成个数的增加,C60中的C-C平均键长逐渐变大,笼子与CF3之间连接键CC60-CCF3逐渐变大.对它们的电子结构分析可知,随着CF3加成数目的增多,反应热几乎是线性增加.而C60(CF3)n(n=2,4,6,10)分子的平均反应热在n=6处为极大值,说明C60(CF3)6应该是最容易得到的加成产物.由Mulliken电荷可知,加成的CF3个数越多,CF3与笼子的相互作用也就越强,每个CF3转移到笼子上电荷数也就越多.C60(CF3)n的自旋聚居数分布表明它们均为闭壳层结构.最后,从CF3对分子的前线轨道贡献可知,四种分子的得电子情况和失电子情况均发生在碳笼本身,并不随着CF3个数的增加而发生明显的改变.     

密度泛函理论计算内掺富勒烯M@C60H60(M=Li、Na)的几何结构和电子性质

采用密度泛函理论中的广义梯度近似(generalized gradient approximation,简称GGA),对M@C_(60)H_(60) (M=Li、Na)几何结构和电子性质进行计算研究.发现M原子的平衡位置处在偏心位置处,并且稳定的存在于一个围绕中心的球体内;掺杂能计算表明:M@C_(60)H_(60)需要在一定的实验条件下才能被合成出来;电子性质分析表明:M原子掺入到C_(60)H_(60)中,对费米能级附近有一定贡献,并产生了1 μB的净磁矩.     

T and S dualities and the cosmological evolution of the dilaton and the scale factors

Cosmologically stabilizing radion along with the dilaton is one of the major concerns of low energy string theory. One can hope that T and S dualities can provide a plausible answer. In this work we study the impact of S and T duality invariances on dilaton gravity. We have shown various instances where physically interesting models arise as a result of imposing the mentioned invariances. In particular S duality has a very privileged effect, in that the dilaton equations partially decouple from the evolution of the scale factors. This makes it easy to understand the general rules for the stabilization of the dilaton. We also show that certain T duality invariant actions become S duality invariance compatible. That is, they mimic S duality when the extra dimensions stabilize.     

Boltzmann'sH theorem and the Loschmidt and the Zermelo paradoxes

The Umkehreinwand of Loschmidt and the Wiederkehreinwand of Zermelo have been reexamined. The former paradox depends on the augument that for a dynamical system, upon the reversal of the velocities of all the molecules, theH function retraces its sequence of values so thatdH/dt will change its sign. The latter paradox depends on the argument that theH function returns infinitely close to its value after a Poincare' quasi-period and therefore cannot be decreasing all the time. While the main contention of the two paradoxes is correct, that theH theorem is inconsistent with classical dynamical laws, the arguments there can be considerably simplified and the “paradoxes” answered more directly. If the distribution functionf(q _K ,p _K ,t) is governed by an equation which is time-reversal invariant (such as the Liouville equation for a closed dynamical system), then it can be shown immediately thatdH/dt=0,H=cons. In this case, both paradoxes disappear, but together with them, thedH/dt<0 part of theH theorem also has disappeared, i.e., there is no second law of thermodynamics. Iff(q _K ,p _K ,t) is governed by an equation which is not time-reversal invariant (such as the Boltzmann equation, or the Master Equation for Markovian processes), then (1) there is no argument forf andH(t) to retrace their sequence of values upon the reversal of all the velocities of the system, (2) there is no quasiperiod in whichf andH(t) return to their earlier values. In this case, both paradoxes disappear also, but then one must go beyond classical dynamics in order to maintain theH theorem.     

Design and analysis of the tunnel connecting the beamcorridor and the spectrum hall of the CSNS

There is a tunnel connecting the beamcorridor and the target station in the spectrum hall in the CSNS project. The length of the tunnel is about 20 m. The shielding design of the tunnel is very significant for the persons working in the spectrum hall because the tunnel is not covered by soil for shielding. In order to reduce the dose rate at the exit of the cable ducts, we use the ISIS construction, which is designed with four turnings, as a reference for the tunnel design. The thickness of the shielding is obtained by a simulation with the Monte Carlo Code FLUKA. The result is compared with the data obtained with Moyer Mode and the reliability of the simulation is proved. This paper provides the basis for the design of the tunnel.     

Design and analysis of the tunnel connecting the beamcorridor and the spectrum hall of the CSNS

There is a tunnel connecting the beamcorridor and the target station in the spectrum hall in the CSNS project.The length of the tunnel is about 20 m.The shielding design of the tunnel is very significant for the persons working in the spectrum hall because the tunnel is not covered ed soil for shielding.In order to reduce the dose rate at the exit of the cable ducts,we use the ISIS construction,which is designed with four turnings,as a reference for the tunnel design.The thickness of the shielding is obtained by a simulationwith the Monte Carlo Code FLUKA.The result is compared with the data obtained with Moyer Mode and the reliability of the simulation is proved.This paper provides the basis for the design of the tunnel.     

On the Bose symmetry and the left- and right-chiral anomalies

It is generally assumed that in order to preserve Bose symmetry in the left- (or right-chiral) current it is necessary to equally distribute the chiral anomaly between the vectorial and the axial Ward identities, requiring the use of counterterms to restore consistency. In this work, we show how to calculate the quantum breaking of the left- and right-chiral currents in a way that allows to preserve Bose symmetry independently of the chiral anomaly, using the implicit regularization method.     

Symmetries and the mass ratio of the electron and muon

A model of symmetries and gauge interactions relating the electron and muon is considered. The model is based on the U_L(1)?U_R(1)?R_L?R_R group where U_L(1)?U_R(1) denotes the chiral e-μ rotation and R_L?R_R the chiral reflection of the electron field. The invariance under this group is spontaneously broken by the vacuum expectation values of scalar fields. A zeroth-order vacuum is found for which the zeroth-order electron mass vanishes, while one-loop corrections lead to a finite $\text{m}{}_{\mathrm{<mtext>e</mtext>}}\text{mμ}$ ratio. The decay process μ → e + γ is strictly forbidden in this model.     

Infrared renormalons and the relations between the Gross-Llewellyn Smith and the Bjorken polarized and unpolarized sum rules

It is demonstrated that the infrared renormalon calculus indicates that the QCD theoretical expressions for the Gross-Llewellyn Smith sum rule and for the Bjorken polarized and unpolarized ones contain an identical negative twist-4 1/Q² correction. This observation is supported by the consideration of the results of calculations of the corresponding twist-4 matrix elements. Together with the indication of the similarity of the perturbative QCD contributions to these three sum rules, this observation leads to simple new theoretical relations between the Gross-Llewellyn Smith and Bjorken polarized and unpolarized sum rules in the energy region Q² ≥ 1 GeV². The validity of this relation is checked using concrete experimental data for the Gross-Llewellyn Smith and Bjorken polarized sum rules.     

岩石密度及磁化率与反射光谱特征关系研究

通过对三大岩类中15种岩石样本（样本总数目达208块）进行取样测定,获得其密度、磁化率以及波段350～2 500 nm的反射光谱数据。以研究岩石物性（密度及磁化率）与其不同波段反射率相关性,求取了相关系数曲线。根据试验结果曲线,进一步对具有岩石反射率定性及定量探讨岩石密度及磁化率前景的岩石种类及波段进行了总结,并且对几种岩石相关系数曲线的特征进行了归纳。认为通过岩石反射率间接获取岩石密度及磁化率的研究思路具有一定意义及可行性。