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Superatom-assembled boranes,carboranes,and low-dimensional boron nanomaterials based on aromatic icosahedral B_(12)and C_(2)B_(10)

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Nano Research 2024年第7期17卷 6734-6740页

作者： Qiao-Qiao Yan Yan-Fang Wei Qiang Chen Yue-Wen Mu Si-Dian Li institute of molecular Science Shanxi UniversityTaiyuan 030006China

Using the experimentally known aromatic icosahedral superatoms I_(h)B_(12)H_(12)2−and D_(5d)1,12-C_(2)B_(10)H_(12)as building blocks and based on extensive density functional theory calculations,we predict herein a series of core–shell superpolyhedral boranes and carboranes in a bottom-up approach,including the high-symmetry Th B_(12)@B_(152)H_(72)2−(2),C2h C_(2)B_(10)@B_(152)H_(72)(3),D_(3d)B_(12)@B_(144)H_(66)(4),I_(h)B_(12)@C_(24)B_(12)0H_(72)2−(6),and D_(5d)C_(2)B_(10)@C_(24)B_(12)0H_(72)(7).More interestingly,the superatom-assembled linear D2h B_(36)H_(32)^(2−)(8),close-packed planar D_(3d)B_(84)H_(60)^(2−)(10),and nearly close-packed core−shell D_(3d)B_(12)@B144H_(6)6(4)can be extended periodically to form the one-dimensional(1D)α-rhombohedral borane nanowire B_(12)H_(10)(Pmmm)(9),two-dimensional(2D)α-rhombohedral monolayer borophane B_(12)H_(6)(P m1)(11),and the experimentally known three-dimensional(3D)α-rhombohedral boron(R m)(12)which can be viewed as an assembly of the monolayer B_(12)H_(6)(11)staggered in vertical direction,setting up a bottom-up strategy to form low-dimensional boron-based nanomaterials from their borane“seeds”via partial or complete *** bonding analyses indicate that the high stability of these nanostructures originates from the spherical aromaticity of their icosahedral B_(12)or C_(2)B_(10)structural units which possess the universal skeleton electronic configuration of 1S21P61D101F8 following the Wade’s n+1 *** infrared(IR)and Raman spectra of the most-concerned neutral B_(12)@B144H_(6)6(4)and C_(2)B_(10)@C_(24)B_(12)0H_(72)(7)are computationally simulated to facilitate their experimental characterizations.

关键词： superatom-assembling bottom-up approach density functional theory superpolyhedral boranes superpolyhedral carboranes borophanes

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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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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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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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Expansion and improvement of ChinaMu by MuT-seq and chromosome-level assembly of the Mu-starter genome

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Journal of Integrative Plant Biology 2024年第4期66卷 645-659页

作者： Lei Liang Yuancong Wang Yanbin Han Yicong Chen Mengfei Li Yibo Wu Zeyang Ma Han Zhao Rentao Song State Key Laboratory of Maize Bio-breeding Frontiers Science Center for Molecular Design BreedingJoint International Research Laboratory of Crop Molecular BreedingNational Maize Improvement CenterCollege of Agronomy and BiotechnologyChina Agricultural UniversityBeijing 100091China institute of Crop Germplasm and Biotechnology Jiangsu Provincial Key Laboratory of AgrobiologyJiangsu Academy of Agricultural SciencesNanjing 210014China Sanya institute of China Agricultural University Sanya 572025China Hainan Yazhou Bay Seed Laboratory Sanya 572025China

ChinaMu is the largest sequence-indexed Mutator(Mu)transposon insertional library in maize(Zea mays).In this study,we made significant improvements to the size and quality of the ChinaMu *** developed a new Mu-tag isolation method Mu-Tn5-seq(MuT-seq).Compared to the previous method used by ChinaMu,MuT-seq recovered 1/3 more germinal insertions,while requiring only about 1/14 of the sequencing volume and 1/5 of the experimental *** MuT-seq,we identified 113,879 germinal insertions from 3,168 Mu-active F1 *** also assembled a high-quality genome for the Mu-active line Mu-starter,which harbors the initial active MuDR element and was used as the pollen donor for the mutation *** the Mu-starter genome,we recovered 33,662(15.6%)additional germinal insertions in 3,244(7.4%)genes in the Mu-starter *** Mu-starter genome also improved the assignment of 117,689(54.5%)germinal *** newly upgraded ChinaMu dataset currently contains 215,889 high-quality germinal *** insertions cover 32,224 pan-genes in the Mu-starter and B73Ref5 genomes,including 23,006(80.4%)core genes shared by the two *** a test model,we investigated Mu insertions in the pentatricopeptide repeat(PPR)superfamily,discovering insertions for 92%(449/487)of PPR genes in ChinaMu,demonstrating the usefulness of ChinaMu as a functional genomics resource for maize.

关键词： ChinaMu Mutator MuT-seq PPR gene Zea mays

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Deciphering TADF Mechanisms in Metal-Free Organic Emitters BrA-HBI:Utilizing Optimally Tuned Range-Separated Functionals for Insight

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Chinese Physics Letters 2024年第9期41卷 28-37页

作者： Chunyue Yu Hang Yin Jie Guo Wentian Zhang Ying Shi institute of Atomic and molecular Physics Jilin UniversityChangchun 130012China

Metal-free organic emitters,characterized by their thermally activated delayed fluorescence(TADF)properties,offer considerable promise for the creation of highly efficient organic light-emitting diodes(OLEDs).Recently,Shao et *** a novel excited state intramolecular proton transfer(ESIPT)system BrA-HBI,demonstrating an emission quantum yield of up to 50%[***.32,2201256(2022)].However,many open issues cannot be answered solely by experimental means only and require detailed theoretical *** instance,what causes the activation of TADF from the Keto*tautomer and leads to fluorescence quenching in the Enol^(*)form?Herein,we provide a theoretical investigation on the TADF mechanism of the BrA-HBI molecule by optimally tuned range-separated *** findings reveal that ESIPT occurs in the BrA-HBI ***,we have disclosed the reason for the fluorescence quenching of the Enol^(*)form and determined that the T_(2)state plays a dominant role in the TADF *** addition,double hybrid density functionals method was utilized to verify the reliability of optimally tuned range separation functionals on the calculation of the TADF mechanism in *** findings not only provide a theoretical reference for development of highly efficient organic light-emitting diodes,but also demonstrate the effectiveness of the optimally tuned range-separated functionals in predicting the luminescence properties of TADF molecules.

关键词： optimal finding separated

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Effective Activation of Melamine for Synchronous Synthesis of Catalytically Active Nanosheets and Fluorescence-Responsive Quantum Dots

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Transactions of Tianjin University 2024年第3期30卷 284-296页

作者： Jie Xuan Guijian Guan Ming-Yong Han institute of molecular Plus Tianjin UniversityTianjin 300072China

Because of the low reactivity of cyclic nitrides,liquid-phase synthesis of carbon nitride introduces challenges despite its favorable potential for energy-efficient preparation and superior *** this study,we demonstrate a strong interaction between citric acid and melamine through experimental observation and theoretical simulation,which eff ectively activates melamine-condensation activity and produces carbon-rich carbon nitride nanosheets(CCN NSs)during hydrothermal *** a large specific surface area and increased light absorption,these CCN NSs demonstrate significantly enhanced photocatalytic activity in CO_(2) reduction,increasing the CO production rate by approximately tenfold compared with hexagonal melamine(h-Me).Moreover,the product selectivity of CCN NSs reaches up to 93.5%to generate CO from CO_(2).Furthermore,the annealed CCN NSs exhibit a CO conversion rate of up to 95.30μmol/(g h),which indicates an 18-fold increase compared with traditional carbon *** the CCN NS synthesis,nitrogen-doped carbon quantum dots(NDC QDs)are simultaneously produced and remain suspended in the supernatant after *** QDs disperse well in water and exhibit excellent luminescent properties(QY=67.2%),allowing their application in the design of selective and sensitive sensors to detect pollutants such as pesticide 2,4-dichlorophenol with a detection limit of as low as 0.04μmol/***,the simultaneous synthesis of CCN NSs and NDC QDs provides a cost-eff ective and highly efficient process,yielding products with superior capabilities for catalytic conversion of CO_(2) and pollutant detection,respectively.

关键词： Carbon nitride Hydrothermal reaction Photocatalysis Carbon dioxide Quantum dots

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Advances of graphdiyne-supported metal catalysts in thermocatalytic reactions

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Nano Research 2024年第4期17卷 2223-2233页

作者： Jia Yu Yida Yang Yuliang Li Changyan Cao Weiguo Song Beijing National Laboratory for molecular Sciences CAS Research/Education Center for Excellence in Molecular SciencesLaboratory of Molecular Nanostructures and NanotechnologyInstitute of ChemistryChinese Academy of SciencesBeijing 100190China School of Chemical Sciences University of Chinese Academy of SciencesBeijing 100049China Beijing National Laboratory for molecular Sciences CAS Research/Education Center for Excellence in Molecular SciencesLaboratory of organic solidsInstitute of ChemistryChinese Academy of SciencesBeijing 100190China

Supported metal catalysts are widely used in the modern chemical *** electronic interaction between supports and active components is of great significance for heterogeneous ***(GDY),a new type of carbon allotrope with sp-hybridized carbon atoms,πconjugate structure,and electron transmission capability,is a promising candidate as catalyst *** years have witnessed the rapid progress of GDY-supported metal catalysts for different catalysis *** that most processes in the current chemical industry are thermocatalytic reactions,we herein give an overview about the advances and particular characteristics of GDY-supported catalysts in these *** geometric structure and electronic properties of GDY are first ***,the synthesis methods for GDY-supported metal catalysts and their applications in thermocatalytic reactions are discussed,in which the effect of electronic interaction on catalytic performance is ***,the current challenges and future directions of GDY-supported metal catalysts for thermocatalysis are *** is expected that this review will enrich our understanding of the advances of GDY as a superior support for metal catalysts in thermocatalytic reactions.

关键词： graphdiyne metal catalysts thermocatalytic reactions heterogeneous catalysis

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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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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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