Anharmonic Analysis of the Vibrational States of Phenyldichlorarsine and Phenyldichlorphosphine

Using the DFT/B3LYP method with the basis set 6-31G*(**), we analyzed the vibrational spectra of the conformers phenyldichlorarsine and phenyldichlorphosphine in the anharmonic approximation. __________ Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 72, No. 4, pp. 557–559, July–August, 2005.     

Quantum Stabilization and Decay of Correlations in Anharmonic Crystals

Letters in Mathematical Physics -     

基于非谐力场的HOI分子振动光谱研究

应用包含非迭代三激发(CCSD(T))、迭代三激发(CC3)及其变体(CCSDT-3)的耦合簇理论(CC)和密度泛函理论(DFT)之B3LYP方法,使用直到五阶的自洽相关一致基组aug-cc-pVxZ/aug-cc-pVxZ-PP(x=T, Q, 5),首先优化出HOI的平衡结构,接着在该结构附近采样势能点并将其在简正坐标下拟合成直到四阶的多项式力场,依据该力场结合振动自洽场(VSCF)、振动组态相互作用(VCI)和二阶振动微扰理论(VPT2)进行非谐振动分析,精确预期了HOI的基频、直到v₁+v₂+v₃=3的和频与倍频,得到其转动常数、旋振相互作用常数、非谐性常数和离心畸变常数,同时振子强度被估计,氘取代效应被进一步考察。结果表明：当前计算值与已知实验结果符合良好,其中耦合簇理论计算的振动光谱常数更加可靠,DFT误差明显偏大,但两者计算的振动频率却相当一致;并非基组越大,计算得到的非谐振动常数/频率与实验更符合,总体来讲CC3和CCSDT-3的结果更值得信赖;HOI/DOI都没有共振发生。     

Anharmonic Vibrational Signatures of DNA Bases and Watson-Crick Base Pairs

在密度泛函理论水平上研究了从DNA碱基单体到Watson-Crick碱基对的结构、电荷分布、以及非谐性振动参数的变化. 通过研究参与碱基对中多重氢键的NH₂、N-H和C=O的伸缩振动模式,预测了这些模式的对角非谐性常数、非对角非谐性常数、以及非谐性振动耦合对碱基结构变化的敏感性. 研究结果揭示了DNA碱基中非谐性振动势、分子间氢键和静电相互作用之间的内在联系.     

非晶硅辐射探测器

近年来,许多国家开展了用非晶硅（ａ－Ｓｉ:Ｈ）作为探测器材料的研究,并取得了明显的进展．本文简要介绍这种探测器的原理、结构、现状及其应用前景． Recently, the investigation to make radiation detectors with amorphous Silicon(a-Si:H) were reported in many countries of the world. In this paper, operation principles,structures, current status and prospect of applications in various fields of science on these detectors were reviewed briefly.     

Higher Order Squeezed States of Anharmonic Oscillators

In this paper the N eigenstates of the Nth powers (N 3) of the annihilationoperator of an anharmonic oscillator are constructed and their completeness isinvestigated. We introduce a new kind of higher order squeezing, Mth-order SU(1,1) squeezing. The properties of Mth-order SU(1, 1) squeezing and anticorrelationof the N states are studied. The result show that these states may form a completeHilbert space; the Mth-order [M = (n + 1/2)N;n = 0,1, ...] SU(1, 1) squeezingeffects exist in all of the N states when N is even. There is anticorrelation in allof them.     

非晶碳薄膜振动拉曼光谱的第一性原理研究

采用基于第一性原理的赝势平面波方法,对3个不同密度(2.6,2.9和3.2 g·cm-3)非晶碳结构的振动态密度和振动拉曼光谱进行了研究。结构模型由快速“液体-淬火”方法模拟得到,振动频率和本征模由线性响应理论决定,拉曼耦合张量由有限电场方法计算。计算结果表明：当密度从2.6增加到3.2 g·cm-3时,sp3碳含量从50%增加到84.4%,G峰向高频区偏移,D峰和G峰的强度之比I_D/I_G减小,T峰向低频区偏移且T峰和G峰的强度之比I_T/I_G增大。该结果与实验结果显示出很好的一致性。依据原子振动的分析结果证实：拉曼光谱的G峰和D峰均来自于sp2碳原子的振动贡献,且G峰是由任何成对的sp2碳原子的伸缩振动产生的,T峰来自于sp3杂化碳原子的振动贡献,G峰和T峰峰位随结构的色散是由键长变化导致的。     

Anharmonic Potential Functions in Polyatomic Molecules as Derived from Their Vibrational and Rotational Spectra

It is well known that the anharmonic part of the molecular potential function contributes to the vibration-rotation energy and to the apparent molecular geometry, although the anharmonic effect is not so profound as that from its harmonic counterpart. Nevertheless, it cannot simply be ignored for the precise treatment of molecular dynamics and structures. For a better understanding of the molecular potential function, it is highly desirable to extend the force constant calculation to evaluate the terms beyond quadratic, which will give a more realistic potential map of polyatomic molecules for wider ranges of atomic displacements. The vibrational anharmonicity also affects the transition intensities through the mixing vibration-rotation wave functions.     

非晶硅太阳电池结构模拟设计

为了从理论上分析提高非晶硅太阳能电池的转化效率,运用微电子和光子结构分析一维器件模拟程序模拟非晶硅太阳电池a-SiC∶H/a-Si∶H/a-Si∶H结构,分析比较了不同前端接触透明导电层的功函数ФITO、禁带宽度、本征层厚度、掺杂浓度、缺陷态密度等因素对太阳电池性能的影响.模拟得到,在功函数达到5.1 eV,禁带宽度1.8 eV,本征层厚度265 nm等最优化条件下,非晶硅太阳能电池转化效率达到9.855%,比一般非晶硅太阳能电池转化效率高近2%.     

非晶硅太阳电池结构模拟设计

为了从理论上分析提高非晶硅太阳能电池的转化效率,运用微电子和光子结构分析一维器件模拟程序模拟非晶硅太阳电池a-SiC:H/a-Si:H/a-Si:H结构,分析比较了不同前端接触透明导电层的功函数ΦITO、禁带宽度、本征层厚度、掺杂浓度、缺陷态密度等因素对太阳电池性能的影响.模拟得到,在功函数达到5.1 eV,禁带宽度1...     

镶嵌在氢化氮化硅中纳米非晶硅粒子光吸收的模拟

采用量子限制效应模型对镶嵌有纳米非晶硅粒子的氢化氮化硅薄膜的光吸收进行了理论模拟,探讨了由吸收谱分析给出该结构薄膜光学参数的方法,并通过对不同氮含量样品的讨论给出了量子限制效应和纳米硅粒子表面的结构无序对薄膜光吸收特性的影响规律。分析结果表明,随氮含量的增加,薄膜有效光学带隙增大,该结果与薄膜中纳米硅粒子平均尺寸的减小引起的量子限制效应的增强相关,而小粒度纳米硅粒子比例增加所引入的较高微观结构无序度和较多缺陷将会导致薄膜低能吸收区吸收系数增加。     

氢化非晶硅叠层薄膜对单晶硅表面钝化研究

采用等离子体增强化学气相沉积法生长的单层本征氢化非晶硅薄膜对单晶硅片进行钝化,结果表明增加氢稀释比有利于减少薄膜中的缺陷,增强钝化效果,过量的氢稀释比会导致非晶硅在硅片表面的外延晶化生长,降低钝化效果。退火导致非晶硅晶化程度增加,降低了钝化效果,同时退火提升了薄膜的质量,改变了H键合方式,增强了钝化效果。因此,单层氢化非晶硅只有在合适的氢稀释比和退火温度才可以获得最佳钝化效果。为了提高非晶硅薄膜对硅片的钝化效果,采用具有高低氢稀释比的叠层本征非晶硅薄膜对硅片进行钝化。因此将高氢稀释比沉积的非晶硅薄膜叠层生长于低氢稀释比的薄膜之上,避免非晶硅在硅片表面的外延生长。在退火过程中,高氢稀释比薄膜中的氢扩散到低氢稀释比薄膜中,有效地钝化了非晶硅中和单晶硅表面的悬挂键,改善了非晶硅/硅片的界面质量,叠层钝化后硅片的少子寿命为7.36 ms,隐含开路电压为732 mV。     

Millimeter-Wave Spectroscopy of HCCCP in Excited Vibrational States

The rotational spectra of the unstable HCCCP molecule have been investigated in the millimeter-wave region for the main excited vibrational states which lie below 1000 cm(-1), namely nu(4) (C&bond;C stretch), nu(5) (HCC bend), nu(6) (CCC bend), nu(7) (CCP bend), 2nu(6), 2nu(7), 3nu(7), 4nu(7), nu(5) + nu(7), and nu(6) + nu(7). l-type resonance effects have been taken into account in the analysis of the spectra, so that the values of the anharmonicity constants x(L(66)), x(L(77)), x(L(57)), and x(L(67)) could be determined. The anharmonic interactions which couple the nu(4) state with nu(6) + nu(7), 2nu(6), and 4nu(7) have been also considered, yielding the unperturbed value of the alpha(4) vibration-rotation coupling constant. Copyright 2001 Academic Press.     

二维非晶光子材料的缺陷态

应用多重散射方法计算了二维介质柱构成的非晶光子材料的缺陷态。在非晶光子材料中抽掉不同位置的圆柱会产生频率不同的缺陷模，但缺陷模的能量都是非常局域的，能量基本上集中在以缺陷波长1／3为半径的圆内。这表明非晶光子材料中形成的缺陷模不仅具有周期性光子晶体的缺陷模的强局域化特征，同时缺陷模更富于变化。     

非晶碳氧化硅纳米线的合成与光致发光

利用直流电弧放电合成非晶碳氧化硅(SiCO)纳米线,不使用催化剂和模板,独立的SiCO 纳米线沉积在石墨锅的表面．通过XRD、SEM、TEM、XPS、FTIR等对SiCO纳米线进行了表征．结果表明,纳米线长度为20～100 μm,直径为10～100 nm,Si原子同C原子和氧原子分享成键组成SiCO单元．SiCO纳米线的光致发光谱在454和540 nm呈现了强而稳定的白色发光峰． SiCO纳米线的生长机制为等离子辅助气―固生长机制．