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C60− thermal electron-emission rate C60−热电子发射速率
Pub Date : 2020-07-10 DOI: 10.1103/physreva.102.052823
K. Hansen
The thermal electron emission rate constant for C$_{60}^-$ has been deduced over a range of 4 eV internal energy from storage ring measurements of the decays of ions reheated with single photons absorption. The thermal radiation from the ions is quantified with respect to continuous cooling and discrete photon quenching.
通过对单光子吸收再加热离子衰变的存储环测量,推导出了C${60}^-$在4 eV内能范围内的热电子发射速率常数。从连续冷却和离散光子猝灭方面对离子的热辐射进行了量化。
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引用次数: 1
Cesium nDJ+6S1/2 Rydberg molecules and their permanent electric dipole moments 铯nDJ+6S1/2里德伯分子及其永久电偶极矩
Pub Date : 2020-02-22 DOI: 10.1103/PHYSREVRESEARCH.2.033525
Suying Bai, Xiaoxuan Han, Jingxu Bai, Y. Jiao, Jianming Zhao, Suotang Jia, G. Raithel
Cs$_2$ Rydberg-ground molecules consisting of a Rydberg, $nD_{J}$ (33 $leq$ $n$ $leq$ 39), and a ground state atom, 6$S_{1/2} (F=$3 or 4$)$, are investigated by photo-association spectroscopy in a cold atomic gas. We observe vibrational molecular spectra that correspond to triplet $^TSigma$ and mixed $^{S,T}Sigma$ molecular states. We establish scaling laws for the ground-state molecular binding energies as a function of effective principal quantum number, and obtain zero-energy singlet and triplet $s$-wave scattering lengths from experimental data and a Fermi model. The permanent electric dipole moments of the molecules are attained by analyzing line broadening in external electric fields. We find qualitative agreement between measured and calculated magnitudes of the dipole moment. The sign of the dipole moment is predicted to be negative, which differs from previously reported cases.
Cs $_2$由Rydberg, $nD_{J}$ (33 $leq$$n$$leq$ 39)和基态原子,6 $S_{1/2} (F=$ 3或4 $)$组成的Rydberg-ground分子在冷原子气体中进行了光缔合光谱研究。我们观察到对应于三重态$^TSigma$和混合$^{S,T}Sigma$分子态的振动分子光谱。我们建立了基态分子结合能随有效主量子数的函数的标度规律,并从实验数据和费米模型中获得了零能单重态和三重态$s$ -波散射长度。通过分析外电场下的线展宽,得到了分子的永久电偶极矩。我们发现偶极矩的测量值和计算值在定性上是一致的。偶极矩的符号被预测为负,这与以前报道的病例不同。
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引用次数: 5
EFFECT OF AGGREGATION MORPHOLOGY ON THERMAL CONDUCTIVITY AND VISCOSITY OF Al2O3-CO2 NANOFLUID: A MOLECULAR DYNAMICS APPROACH 聚集形态对Al2O3-CO2纳米流体导热性和粘度的影响:分子动力学方法
Pub Date : 2019-10-13 DOI: 10.1615/nanoscitechnolintj.2020033951
Z. Ahmed, A. Bhargav
CO2 cooling systems are the wave of the future for industrial refrigeration. CO2 refrigeration systems are gaining traction in recent years which involves heat transfer between CO2 and the base fluid. The high viscosity of CO2 is of interest to the oil and gas industry in enhanced oil recovery and well-fracturing applications. A need arises to improve the thermal conductivity and viscosity of CO2 to increase the efficiency of these significant applications. Aggregation of nanoparticles is one of the crucial mechanisms to improve the thermal conductivity and viscosity of nanofluids. Since the aggregation morphology of nanoparticles is unclear so far, we have evaluated the stable configurations of the aggregation of nanoparticles by determining the potential energy of the different configurations system. In this paper, Green-Kubo formalism is used to calculate the mentioned thermo-physical properties of the different aggregated nanofluids. The nanofluid in this study consists of alumina (Al2O3) nanoparticles and CO2 as a base fluid. Results indicate that the enhancement in the thermal conductivity and viscosity of nanofluid is inversely proportional to the potential energy of the system. The results also mark that various morphologies of the aggregated nanoparticles have different enhancements of thermo-physical properties of the nanofluid. This study is conducive for the researchers to perceive the importance and influence of aggregation morphology of nanoparticles and their stability on the thermal conductivity and viscosity of nanofluid.
二氧化碳冷却系统是未来工业制冷的潮流。近年来,二氧化碳制冷系统越来越受到关注,它涉及二氧化碳和基液之间的热量传递。高粘度的CO2是油气行业在提高采收率和压裂井应用中非常感兴趣的。为了提高这些重要应用的效率,需要提高CO2的导热性和粘度。纳米颗粒的聚集是提高纳米流体导热性和粘度的重要机制之一。由于纳米粒子的聚集形态目前尚不清楚,我们通过确定不同构型体系的势能来评估纳米粒子聚集的稳定构型。本文采用Green-Kubo形式计算了不同聚集纳米流体的上述热物理性质。本研究中的纳米流体由氧化铝(Al2O3)纳米颗粒和CO2作为基液组成。结果表明,纳米流体的热导率和粘度的增强与体系的势能成反比。结果还表明,聚集的纳米颗粒的不同形态对纳米流体的热物理性质有不同的增强作用。本研究有助于研究者认识到纳米颗粒聚集形态及其稳定性对纳米流体导热性和粘度的重要性和影响。
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引用次数: 3
Electronic structure calculations on GaInNAs/GaNInAs nanostructures using density functional theory 利用密度泛函理论计算GaInNAs/GaNInAs纳米结构的电子结构
Pub Date : 2019-09-12 DOI: 10.1063/5.0016651
Ankit Kargeti, Ravikant Shrivastav, T. Rasheed
The electronic structure calculation for the nanoclusters of (AsSiTeB/SiAsBTe) quaternary semiconductor alloy belonging to the (III-V Group elements) is performed. The two clusters one in the linear form and the other in the bent form have been studied under the framework of Density Functional Theory (DFT) using the B3LYP functional and LANL2DZ basis set with the software packaged GAUSSIAN 16 . We have discussed the Optimised Energy, Frontier Orbital Energy Gap in terms of HOMO-LUMO, Dipole Moment, Ionisation Potential, Electron Affinity, Binding Energy and Embedding Energy value in the research work and we have also calculated the Density of States (DoS) spectrum for the above quaternary system for two nanoclusters. The application of these compounds or alloys are mainly in the Light emitting diodes. Motivation for this research work is to look for electronic and geometric data of nanocluster (AsSiTeB/SiAsBTe).
对属于(III-V族元素)的(AsSiTeB/SiAsBTe)四元半导体合金纳米团簇进行了电子结构计算。在密度泛函理论(DFT)的框架下,利用B3LYP泛函和LANL2DZ基集,利用软件包GAUSSIAN 16对线性和弯曲形式的两个簇进行了研究。我们从HOMO-LUMO、偶极矩、电离势、电子亲和、结合能和嵌入能的角度讨论了优化能、前沿轨道能隙,并计算了上述四元体系的两个纳米团簇的态密度(DoS)谱。这些化合物或合金的应用主要是在发光二极管中。本研究工作的动机是寻找纳米团簇(AsSiTeB/SiAsBTe)的电子和几何数据。
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引用次数: 0
Magnetic Excitations in the Trimeric Compounds A3Cu3(PO4)4(A = Ca, Sr, Pb) 三聚体化合物A3Cu3(PO4)4(A = Ca, Sr, Pb)的磁激发
Pub Date : 2019-02-28 DOI: 10.7546/CRABS.2019.01.04
M. Georgiev, H. Chamati
We study the magnetic excitations of the trimeric magnetic compounds A$_3$Cu$_3$(PO$_4$)$_4$ (A = Ca, Sr, Pb). The spectra are analyzed in terms of the Heisenberg model and a generic spin Hamiltonian that accounts for the changes in valence electrons distribution along the bonds among magnetic ions. The analytical results obtained in the framework of both Hamiltonians are compared to each other and to the available experimental measurements. The results based on our model show better agreement with the experimental data than those obtained with the aid of the Heisenberg model. For all trimers, our analysis reveals the existence of one thin energy band referring to the flatness of observed excitation peaks.
研究了三聚体磁性化合物A$_3$Cu$_3$(PO$_4$)$_4$ (A = Ca, Sr, Pb)的磁激发。光谱是根据海森堡模型和通用自旋哈密顿量来分析的,该自旋哈密顿量解释了磁性离子之间的价电子沿键分布的变化。在这两个哈密顿量的框架内得到的分析结果相互比较,并与现有的实验测量结果进行了比较。与海森堡模型相比,基于该模型的计算结果与实验数据的吻合度更高。对于所有三聚体,我们的分析表明存在一个薄的能带,指的是观察到的激发峰的平坦度。
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引用次数: 4
Magnetic exchange in spin clusters 自旋团簇中的磁交换
Pub Date : 2018-11-30 DOI: 10.1063/1.5091121
M. Georgiev, H. Chamati
We investigate the role of exchange bridges in molecular magnets. We explore their effects on the distribution of the valence electrons and their contribution to the exchange processes. The present study is focused on a spin-half dimer with nonequivalent exchange bridges. Here, we derive an effective Hamiltonian that allows for an accurate estimation of the observables associated to the magnetic properties of the magnet. Our results are compared to those obtained by means of the conventional Heisenberg model that usually fails.
我们研究了交换桥在分子磁体中的作用。我们探讨了它们对价电子分布的影响以及它们对交换过程的贡献。本文研究了具有非等效交换桥的自旋半二聚体。在这里,我们推导出一个有效的哈密顿量,它允许对与磁铁磁性相关的可观测值进行准确估计。我们的结果与通常失败的传统海森堡模型得到的结果进行了比较。
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引用次数: 5
Dianion diagnostics in DESIREE: High-sensitivity detection of $text{C}_{n}^{2-}$ from a sputter ion source. DESIREE中的diion诊断:从溅射离子源高灵敏度检测$text{C}_{n}^{2-}$。
Pub Date : 2018-04-01 DOI: 10.1063/1.501007
K. Chartkunchand, M. Stockett, E. Anderson, G. Eklund, M. K. Kristiansson, M. Kamińska, N. Ruette, M. Blom, M. Björkhage, A. Källberg, P. Löfgren, P. Reinhed, S. Rosén, A. Simonsson, H. Zettergren, H. Schmidt, H. Cederquist
A sputter ion source with a solid graphite target has been used to produce dianions with a focus on carbon cluster dianions, $text{C}_{n}^{2-}$, with $n=7-24$. Singly and doubly charged anions from the source were accelerated together to kinetic energies of 10 keV per atomic unit of charge and injected into one of the cryogenic (13 K) ion-beam storage rings of the Double ElectroStatic Ion Ring Experiment facility at Stockholm University. Spontaneous decay of internally hot $text{C}_{n}^{2-}$ dianions injected into the ring yielded $text{C}^{-}$ anions with kinetic energies of 20 keV, which were counted with a microchannel plate detector. Mass spectra produced by scanning the magnetic field of a $90^{circ}$ analyzing magnet on the ion injection line reflect the production of internally hot $text{C}_{7}^{2-}-text{C}_{24}^{2-}$ dianions with lifetimes in the range of tens of microseconds to milliseconds. In spite of the high sensitivity of this method, no conclusive evidence of $text{C}_{6}^{2-}$ was found while there was a clear $text{C}_{7}^{2-}$ signal with the expect isotopic distribution. An upper limit is deduced for a $text{C}_{6}^{2-}$ signal that is two orders-of-magnitue smaller than that for $text{C}_{7}^{2-}$. In addition, $text{C}_{n}text{O}^{2-}$ and $text{CsCu}^{2-}$ dianions were detected.
采用固体石墨靶溅射离子源制备了以碳簇为中心的硅离子,$text{C}_{n}^{2-}$,其中$n=7-24$。来自源的单电荷和双电荷阴离子一起加速到每原子单位电荷的动能为10 keV,并注入斯德哥尔摩大学双静电离子环实验装置的一个低温(13 K)离子束存储环中。注入环内热的$text{C}_{n}^{2-}$阴离子自发衰变产生动能为20 keV的$text{C}}^{-}$阴离子,用微通道板探测器对其进行计数。在离子注入线上扫描$90^{circ}$分析磁体的磁场所产生的质谱反映了内部热$text{C}_{7}^{2-}-text{C}_{24}^{2-}$的产生,其寿命在几十微秒到几毫秒之间。虽然该方法的灵敏度很高,但没有发现$text{C}_{6}^{2-}$的确凿证据,而有一个清晰的$text{C}_{7}^{2-}$信号,其同位素分布符合预期。推导了$text{C}_{6}^{2-}$信号的上限,该上限比$text{C}_{7}^{2-}$信号的上限小两个数量级。此外,还检测到$text{C}_{n}text{O}^{2-}$和$text{CsCu}^{2-}$。
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引用次数: 1
Effects of exchange-correlation potentials on the density functional description of C_60 versus C_240 photoionization 交换相关电位对C_60与C_240光离密度泛函描述的影响
Pub Date : 2016-10-02 DOI: 10.1103/PhysRevA.95.023404
J. Choi, Eonho Chang, Dylan M. Anstine, M. Madjet, H. Chakraborty
We study the photoionization properties of the C_60 versus C_240 molecule in a spherical jellium frame of density functional method. Two different approximations to the exchange-correlation (xc) functional are used: (i) The Gunnerson-Lundqvist parametrization [Phys. Rev. B 13, 4274 (1976)] with an explicit correction for the electron self-interaction (SIC) and (ii) a gradient-dependent augmentation of (i) by using the van Leeuwen and Baerends model potential [Phys. Rev. A 49, 2421 (1994)], in lieu of SIC, to implicitly restore electrons' asymptotic properties. Ground state results from the two schemes for both molecules show differences in the shapes of mean-field potentials and bound-level properties. The choice of a xc scheme also significantly alters the dipole single-photoionization cross sections obtained by an abinitio method that incorporates linear-response dynamical correlations. Differences in the structures and ionization responses between C_60 and C_240 uncover the effect of molecular size on the underlying physics. Analysis indicates that the collective plasmon resonances with the gradient-based xc-option produce results noticeably closer to the experimental data available for C_60.
用密度泛函方法研究了C_60和C_240分子在球形凝胶框架中的光离性质。使用交换相关(xc)泛函的两种不同近似:(i) Gunnerson-Lundqvist参数化[物理学]。通过使用van Leeuwen和Baerends模型势,对电子自相互作用(SIC)和(ii)的梯度依赖性增强(i)进行了明确的修正[物理学报,B 13, 4274(1976)]。Rev. A 49, 2421(1994)],以代替SIC,隐式恢复电子的渐近性质。两种方案对两种分子的基态结果显示出平均场势的形状和束缚能级性质的差异。xc方案的选择也显著地改变了由线性响应动力学相关的非初始化方法得到的偶极子单光电离截面。C_60和C_240在结构和电离反应上的差异揭示了分子大小对潜在物理特性的影响。分析表明,基于梯度的xc选项的集体等离子体共振产生的结果明显更接近于C_60的实验数据。
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引用次数: 18
The effect of chirped intense femtosecond laser pulses on the Argon cluster 啁啾强飞秒激光脉冲对氩星团的影响
Pub Date : 2016-08-12 DOI: 10.1155/2016/2609160
H. Ghaforyan, R. Sadighi-Bonabi, E. Irani
The interaction of intense femtosecond laser pulses with atomic Argon clusters has been investigated by using nano-plasma model. Based on the dynamic simulations, ionization process, heating and expansion of a cluster after irradiation by femtosecond laser pulses at intensities up to 2*1017 Wcm-2 are studied. The analytical calculation provides ionization ratefor different mechanisms and time evolution of the density of electrons for different pulse shapes. In this approach the strong dependence of laser intensity, pulse duration and laser shape on the electron energy, the electron density and the cluster size are presented using the intense chirped laser pulses. Based on the presented theoretical modifications, the effect of chirped laser pulse on the complex dynamical process of the interaction is studied. It is found that the energy of electrons and the radius of cluster for the negatively chirped pulsesare improved up to 20% in comparison to the unchirped and positively chirped pulses.
利用纳米等离子体模型研究了强飞秒激光脉冲与氩原子团簇的相互作用。在动力学模拟的基础上,研究了2*1017 Wcm-2飞秒激光脉冲辐照后团簇的电离过程、加热和膨胀。分析计算提供了不同机制下的电离速率和不同脉冲形状下电子密度的时间演化。利用强啁啾激光脉冲,研究了激光强度、脉冲持续时间和激光形状对电子能量、电子密度和簇大小的依赖性。在理论修正的基础上,研究了啁啾激光脉冲对相互作用复杂动力学过程的影响。研究发现,与非啁啾脉冲和正啁啾脉冲相比,负啁啾脉冲的电子能量和簇半径提高了20%。
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引用次数: 5
Series of broad resonances in atomic three-body systems 原子三体系统中的一系列宽共振
Pub Date : 2016-05-24 DOI: 10.3390/ATOMS4020017
D. Diaz, Z. Papp, C-.Y. Hu
We re-examine the series of resonances found earlier in atomic three-body systems by solving the Faddeev-Merkuriev integral equations. These resonances are rather broad and line-up at each threshold with gradually increasing gaps, the same way for all thresholds and irrespective of the spatial symmetry. We relate these resonances to the Gailitis mechanism, which is a consequence of the polarization potential.
通过求解faddev - merkuriev积分方程,我们重新研究了先前在原子三体系统中发现的一系列共振。这些共振相当广泛,在每个阈值处排列,间隙逐渐增加,所有阈值都是如此,无论空间对称性如何。我们将这些共振与加利利机制联系起来,这是极化势的结果。
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引用次数: 0
期刊
arXiv: Atomic and Molecular Clusters
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