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Mg/Fe site-specific dual-doping to boost the performance of cobalt-free nickle-rich layered oxide cathode for high-energy lithium-ion batteries

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Journal of Energy Chemistry 2024年第4期91卷 670-679页

作者： Yunting Wang Gaohui Du Di Han Wenhao Shi Jiahao Deng Huayu Li Wenqi Zhao Shukai Ding Qingmei Su Bingshe Xu materials institute of atomic and molecular science Shaanxi University of Science and TechnologyXi'an 710021ShanxiChina Shanxi-Zheda institute of Advanced materials and Chemical Engineering Taiyuan 030024ShanxiChina Key Laboratory of Interface science and Engineering in Advanced materials Taiyuan University of TechnologyTaiyuan 030024ShanxiChina

Layer-type LiNi0.9Mn0.1O2is promising to be the primary cathode material for lithium-ion batteries(LIBs)due to its excellent electrochemical ***,the cathode with high nickel content suffers from severely detrimental structural transformation that causes rapid capacity ***,site-specific dual-doping with Fe and Mg ions is proposed to enhance the structural stability of *** Fe3+dopants are inserted into transition metal sites(3b)and can favorably provide additional redox potential to compensate for charge and enhance the reversibility of anionic *** Mg ions are doped into the Li sites(3a)and serve as O_(2)^(-)-Mg^(2+)-O_(2)^(-)pillar to reinforce the electrostatic cohesion between the two adjacent transition-metal layers,which further suppress the cracking and the generation of harmful phase transitions,ultimately improving the *** theoretical calculations,including Bader charge and crystal orbital Hamilton populations(COHP)analyses,confirm that the doped Fe and Mg can form stable bonds with oxygen and the electrostatic repulsion of O_(2)^(-)-O_(2)^(-)can be effectively suppressed,which effectively mitigates oxygen anion loss at the high delithiation *** dual-site doping strategy offers new avenues for understanding and regulating the crystalline oxygen redox and demonstrates significant potential for designing high-performance cobalt-free nickel-rich cathodes.

关键词： Cobalt-free Layered oxide Cathode Dual dopants Density functional theory calculation

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Optimization of extreme ultraviolet vortex beam based on high harmonic generation

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Chinese Physics B 2024年第5期33卷 459-464页

作者：肖礴赵逸文程方晶王革文姜威王一琛胡杰梁红静马日 institute of atomic and molecular Physics Jilin UniversityChangchun 130012China College of science Jilin Institute of Chemical TechnologyJilin 132022China

In high harmonic generation(HHG),Laguerre–Gaussian(LG) beams are used to generate extreme ultraviolet(XUV)vortices with well-defined orbital angular momentum(OAM),which have potential applications in fields such as microscopy and *** experimental study on the HHG driven by vortex and Gaussian beams is conducted in this *** is found that the intensity of vortex harmonics is positively correlated with the laser energy and gas *** structure and intensity distribution of the vortex harmonics exhibit significant dependence on the relative position between the gas jet and the laser *** ring-like structures observed in the vortex harmonics,and the interference of quantum paths provide an explanation for the distinct structural ***,by adjusting the relative position between the jet and laser focus,it is possible to discern the contributions from different quantum *** optimization of the HH vortex field is applicable to the XUV,which opens up a new way for exploiting the potential in optical spin or manipulating electrons by using the photon with tunable orbital angular momentum.

关键词： high harmonic generation phase matching extreme ultraviolet vortex beam quantum path interference

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Core level excitation spectra of La and Mn ions in LaMnO3

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Chinese Physics B 2024年第3期33卷 327-332页

作者：李福建程新路张红 institute of atomic and molecular Physics Sichuan UniversityChengdu 610065Chin

Manganese-based perovskite is popular for research on ferromagnetic materials,and its spectroscopic studies are essential for understanding its electronic structure,dielectric,electrical,and magnetic *** this paper,the M-edge spectra of La ions and the M-edge,L-edge,and K-edge spectra of Mn ions in LaMnO3 are calculated by considering both the free-ion multiplet calculation and the crystal field *** analyze spectral shapes,identify peak origins,and estimate the oxidation states of La and Mn ions in LaMnO3 *** is concluded that La ions in LaMnO3 predominantly exist in the trivalent state,while Mn ions exist primarily in the trivalent state with a minor presence of tetravalent ***,the calculated spectra are in better conformity with the experimental spectra when the proportion of Mn3+is 90%and Mn4+is 10%.This article enhances our comprehension of the oxidation states of La and Mn within the crystal and also provides a valuable guidance for spectroscopic investigations of other manganates.

关键词： lanthanum manganate the core level excitation spectra free-ion multiplet calculation oxidation state

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Elliptically polarized high-order harmonic generation of Ar atom in an intense laser field

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Chinese Physics B 2024年第5期33卷 453-457页

作者：胡杰王一琛景秋霜姜威王革文赵逸文肖礴梁红静马日 institute of atomic and molecular Physics Jilin UniversityChangchun 130012China College of science Jilin Institute of Chemical TechnologyJilin 132022China

High-order harmonic generation(HHG) of Ar atom in an elliptically polarized intense laser field is experimentally investigated in this ***,the anomalous ellipticity dependence on the laser ellipticity(ε) in the lower-order harmonics is observed,specifically in the 13rd-order,which displays a maximal harmonic intensity at ε ≈ 0.1,rather than at ε = 0 as *** contradicts the general trend of harmonic yield,which typically decreases with the increase of laser *** this study,we attribute this phenomenon to the disruption of the symmetry of the wave function by the Coulomb effect,leading to the generation of a harmonic with high *** finding provides valuable insights into the behavior of elliptically polarized harmonics and opens up a potential way for exploring new applications in ultrafast spectroscopy and light–matter interactions.

关键词： high-order harmonic generation Coulomb effect elliptically polarized intense laser field

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Theoretical investigation of excited dipole bound states of alkali-containing diatomic anions

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Chinese Physics B 2024年第5期33卷 389-393页

作者：连艺肖利丹边丽丽徐海峰闫冰 institute of atomic and molecular Physics Jilin UniversityChangchun 130012China

Information about electronic excited states of molecular anions plays an important role in investigating electron attachment and detachment *** we present a high-level theoretical study of the electronic structures of 12 alkali-metal-containing diatomic anions MX-(MX = LiH,LiF,LiCl,NaF,NaCl,NaBr,RbCl,KCl,KBr,RbI,KI and CsI).The equation-of-motion electron-attachment coupled-cluster singles and doubles(EOM-EA-CCSD) method is used to calculate the electron binding energies(EBEs) of 10 electronic excited states of each of the 12 molecule *** addition of different s-/p-/d-type diffusion functions in the basis set,we have identified possible excited dipole bound states(DBSs) of each *** the investigation of EBEs on the 12 MXs with dipole moment(DM) up to 12.1 D,we evaluate the dependence of the number of anionic excited DBSs on molecular *** results indicate that there are at least two or three DBSs of anions with a molecular DM larger than 7 D and a molecule with DM > 10 D can sustain a π-DBS of the *** study has some implications for the excited DBS electronic states of alkali-metal-containing diatomic molecules.

关键词： anions dipole bound states alkali-metal-containing diatomic molecules

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Effect of sample temperature on femtosecond laser ablation of copper

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Chinese Physics B 2024年第2期33卷 377-385页

作者：党伟杰陈雨桐陈安民金明星 institute of atomic and molecular Physics Jilin UniversityChangchun 130012China Jilin Provincial Key Laboratory of Applied atomic and molecular Spectroscopy Jilin UniversityChangchun 130012China

We conduct an experimental study supported by theoretical analysis of single laser ablating copper to investigate the interactions between laser and material at different sample temperatures,and predict the changes of ablation morphology and lattice *** investigating the effect of sample temperature on femtosecond laser processing,we conduct experiments on and simulate the thermal behavior of femtosecond laser irradiating copper by using a two-temperature *** simulation results show that both electron peak temperature and the relaxation time needed to reach equilibrium increase as initial sample temperature *** the sample temperature rises from 300 K to 600 K,the maximum lattice temperature of the copper surface increases by about 6500 K under femtosecond laser irradiation,and the ablation depth increases by 20%.The simulated ablation depths follow the same general trend as the experimental *** work provides some theoretical basis and technical support for developing femtosecond laser processing in the field of metal materials.

关键词： femtosecond laser two-temperature model sample temperature ablation depth

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Direct Observation on H-Elimination Enhancement from C_(2)H_(4) through Non-Adiabatic Process by Femtosecond Laser Induced Coulomb Explosion

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Chinese Physics Letters 2024年第5期41卷 17-22页

作者：金无维王春成赵晓戈杨译章任殿相刘泽槿李孝开罗嗣佐丁大军 institute of atomic and molecular Physics Jilin UniversityChangchun 130012China Jilin Provincial Key Laboratory of Applied atomic and molecular Spectroscopy Jilin UniversityChangchun 130012China

Ethylene, the simplest model of a carbon-carbon double bond system, is pivotal in numerous chemical and biological processes. By employing intense infrared laser pump-probe techniques alongside coincidence measurements, we investigate the ultrafast non-adiabatic dynamics involved in the breakage of carbon-carbon double bonds and hydrogen elimination in dissociation of ethylene. Our study entails analyzing the dynamic kinetic energy release spectra to assess three bond-breaking scenarios, movements of nuclei, and structural changes around the carbon atoms. This allows us to evaluate the relaxation dynamics and characteristics of various dissociative states. Notably, we observe a significant rise in the yield of fragments resulting from C–H bond breakage with the delay time extended, suggesting non-adiabatic coupling through conical intersections from C–C bond breakage as a probable cause.

关键词： pump Femto adiabatic

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p-wave resonances in the exponential cosine screened Coulomb potential

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Communications in Theoretical Physics 2024年第07期76卷 107-115页

作者： Yuan-Cheng Wang Li Guang Jiao Aihua Liu Yew Kam Ho Stephan Fritzsche College of Physical science and Technology Shenyang Normal University College of Physics Jilin University Helmholtz-Institut Jena GSI Helmholtzzentrum fur Schwerionenforschung GmbH institute of atomic and molecular Physics Jilin University institute of atomic and molecular sciences Academia Sinica

We perform benchmark calculations of the p-wave resonances in the exponentially cosine screened Coulomb potential using the uniform complex-scaling generalized pseudo-spectral method. The present results show significant improvement in calculation accuracy compared to previous predictions and correct the misidentification of resonance electron configuration in previous works. It is found that the resonance states approximately follow an n2-scaling law which is similar to the bound counterparts. The birth of a new resonance would distort the trajectory of an adjacent higher-lying resonance.

关键词： complex-scaling method exponential cosine screened Coulomb potential generalized pseudospectral method shape resonance

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Excitation and ionization of OCS molecules in strong UV and NIR laser fields

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Chinese Physics B 2024年第7期33卷 285-291页

作者：师慧军刘洋孙添吕航徐海峰 institute of atomic and molecular Physics Jilin UniversityChangchun 130012China

Rydberg state excitation(RSE) is a highly non-linear physical phenomenon that is induced by the ionization of atoms or molecules in strong femtosecond laser fields. Here we observe that both parent and fragments(S, C, OC) of the triatomic molecule carbonyl sulfide(OCS) can survive strong 800 nm or 400 nm laser fields in high Rydberg states. The dependence of parent and fragment RSE yields on laser intensity and ellipticity is investigated in both laser fields, and the results are compared with those for strong-field ionization. Distinctly different tendencies for laser intensity and ellipticity are observed for fragment RSE compared with the corresponding ions. The mechanisms of RSE and strong-field ionization of OCS molecules in different laser fields are discussed based on the experimental results. Our study sheds some light on the strong-field excitation and ionization of molecules irradiated by femtosecond NIR and UV laser fields.

关键词： Rydberg state excitation strong field carbonyl sulfide ionization

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Theoretical investigation of electron-impact ionization of W8+ion

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Chinese Physics B 2024年第3期33卷 341-349页

作者：张世平张芳军张登红丁晓彬蒋军颉录有马玉龙李麦娟 Marek Sikorski 董晨钟 Key Laboratory of atomic and molecular Physics & Functional materials of Gansu Province College of Physics and Electronic EngineeringNorthwest Normal UniversityLanzhou 730070China

The electron-impact single ionization cross section for W8+ion has been calculated using flexible atomic code,employing the level-to-level distorted-wave *** calculations takes into account contributions form both direct ionization(DI)and excitation autoionization(EA).However,the theoretical predictions,based solely on the ground state,tends to underestimate the experimental *** discrepancy can be mitigated by incorporation contributions from excited *** extended the theoretical analysis,including the contributions from the long-lived metastable states with lifetimes exceeding 1.5×10-5 *** employed two statistical models to predict the fraction of ground state ions in the parent ion *** a 79%fraction of parent ions in ground configuration,the experiment measurements align with the *** we derived the theoretical cross-section for the ground state as correlated plasma rate coefficients,and compared it with existing *** the uncertainty in our calculations,our results are still acceptable.

关键词： tungsten ions electron-impact ionization cross section

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