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Electronic Stability of Bimetallic Au2@Cu6 Nanocluster:Closed-Shell Interaction and Multicenter Bonding

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Chinese Journal of Chemical Physics 2020年第3期33卷 327-333,I0011-I0018,I0002页

作者： Ying-ying Ma Yuan-qin Yu long-jiu cheng Department of Chemistry Anhui UniversityHefei 230601China School of Physics and Materials Science Anhui UniversityHefei 230601China Anhui Province Key Laboratory of Chemistry for Inorganic/Organic Hybrid Functionalized Materials Anhui UniversityHefei 230601China

Metallophilic interaction is a unique type of weak intermolecular interaction,where the electronic configuration of two metal atoms is closed *** its significance in multidisciplinary fields,the nature of metallophilic interaction is still not well *** this work,we investigated the electronic structures and bonding characteristic of bimetallic Au2@Cu6 nanocluster through density functional theory method,which was reported in experiments recently[***.55,3611(2016)].In general thinking,interaction between two moieties of(CuSH)6 ring and(Au2PH3)2 in the Au2@Cu6 nanocluster can be viewed as a d^10-σ closed-shell ***,chemical bonding analysis shows that there is a ten center-two electron(10c-2e)multicenter bonding between two *** comparative studies on other bimetallic nanocluster M2@Cu6(M=Ag,Cu,Zn,Cd,Hg)also revealed that multicenter bonding is the origin of electronic stability of the complexes besides the d10-σclosed-shell *** will provide valuable insights into the understanding of closed-shell interactions.

关键词： Multicenter bonding Density function theory Closed-shell interaction Metallophilic interaction Metallic cluster

A theoretical Study of an Electronically Mismatched Diels-Alder Cycloadditions

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A theoretical Study of an Electronically Mismatched Diels-Al...

The inelastic electron tunneling spectroscopy of edge-modified graphene nanoribbon-based molecular devices

第十三届全国量子化学会议

作者： Qian Liu long-jiu cheng Kun Wang Department of Chemistry Anhui University State Key Laboratory of Explosion Science and Technology Beijing Institute of Technology

It is an electronically mismatched Diels-Alder cycloaddition to synthesize（1 R,2 R）-4'-（tert-butoxy）-4-（tert-butyl）-2-methyl-1,2,3,6-tetrahydro-1,1'-biphenyl catal-yzed by low loadings of the ruthenium photosensitizer([Ru（bpz）]) and visible light irradiation. This D-A cyclization proceeds between two electron-rich coupling reagents but appears quite high selectivity and productivity under the mild condition. Presently, under the theoretical level of M062 X/cc-pVTZ/LANL2 DZ!2 with the solvent effect of CHCl, we design all the possible eight pathways in order to understand the mechanisms of this novel D-A cyclization. The results suggest the triplet state ruthenium transfers the electrons of the dienes by the reduction quenching to catalyst the reaction as a stepwise pathway. The analysis of substituent effects indicates the precondition is the electric matching. Moreover, the electronic structure and the molecular polarization can be tuned by substituents to catalyst the reaction.

关键词： Diels-Alder cycloaddition Transition State Theory Density Functional Theory Electronically mismatched Substituent effect

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Chinese Physics B 2017年第2期26卷 141-146页

作者： Zong-Ling Ding Zhao-Qi Sun Jin Sun Guang Li Fan-Ming Meng Ming-Zai Wu Yong-Qing Ma long-jiu cheng Xiao-Shuang Chen School of Physics and Material Science Anhui University Hefei 230601 China College of Chemistry and Chemical Engineering Anhui University Hefei 230601 China National Laboratory of Infrared Physics Shanghai Institute for Technical Physics Chinese Academy of Sciences Shanghai 230083 China

The inelastic electron tunneling spectroscopy（IETS） of four edge-modified finite-size grapheme nanoribbon（GNR）-based molecular devices has been studied by using the density functional theory and Green＇s function method. The effects of atomic structures and connection types on inelastic transport properties of the junctions have been studied. The IETS is sensitive to the electrode connection types and modification types. Comparing with the pure hydrogen edge passivation systems, we conclude that the IETS for the lower energy region increases obviously when using donor–acceptor functional groups as the edge modification types of the central scattering area. When using donor–acceptor as the electrode connection groups, the intensity of IETS increases several orders of magnitude than that of the pure ones. The effects of temperature on the inelastic electron tunneling spectroscopy also have been discussed. The IETS curves show significant fine structures at lower temperatures. With the increasing of temperature, peak broadening covers many fine structures of the IETS *** changes of IETS in the low-frequency region are caused by the introduction of the donor–acceptor groups and the population distribution of thermal particles. The effect of Fermi distribution on the tunneling current is persistent.

关键词： inelastic electron tunneling spectroscopy grapheme nanoribbon edge-modification molecular junction

An Unprecedented Efficiency with Approaching 21%Enabled by Additive‑Assisted Layer‑by‑Layer Processing in Organic Solar Cells

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Nano-Micro Letters 2025年第2期17卷 372-375页

作者： Shuai Xu Youdi Zhang Yanna Sun Pei cheng Zhaoyang Yao Ning Li long Ye Lijian Zuo Ke Gao Key Laboratory of Advanced Green Functional Materials College of ChemistryChangchun Normal UniversityChangchun 130032People’s Republic of China Shandong Provincial Key Laboratory for Science of Material Creation and Energy Conversion School of Chemistry and Chemical EngineeringShandong UniversityQingdao 266237People’s Republic of China College of Polymer Science and Engineering Sichuan UniversityChengdu 610065People’s Republic of China State Key Laboratory and Institute of Elemento‑Organic Chemistry Centre of Nanoscale Science and Technology and Key Laboratory of Functional Polymer MaterialsRenewable Energy Conversion and Storage Center(RECAST)College of ChemistryNankai UniversityTianjin 300071People’s Republic of China Institute of Polymer Optoelectronic Materials and Devices State Key Laboratory of Luminescent Materials and Devices South China University of TechnologyGuangzhou 510640People’s Republic of China Tianjin Key Laboratory of Molecular Optoelectronic Sciences School of Materials Science and EngineeringTianjin UniversityTianjin 300350People’s Republic of China State Key Laboratory of Silicon Materials MOE Key Laboratory of Macromolecular Synthesis and FunctionalizationDepartment of Polymer Science and EngineeringZhejiang UniversityHangzhou 310027People’s Republic of China

Recently published in Joule,Feng Liu and colleagues from Shanghai Jiaotong University reported a record-breaking 20.8%power conversion efficiency in organic solar cells(OSCs)with an interpenetrating fibril network active layer morphology,featuring a bulk p-in structure and proper vertical segregation achieved through additive-assisted layer-by-layer *** optimized hierarchical gradient fibrillar morphology and optical management synergistically facilitates exciton diffusion,reduces recombination losses,and enhances light capture *** approach not only offers a solution to achieving high-efficiency devices but also demonstrates the potential for commercial applications of OSCs.

关键词： Organic solar cells Additive-assisted layer-by-layer processing Three-dimensional fibril morphology Bulk p-i-n structure Optical management

Glutamatergic CYLD deletion leads to aberrant excitatory activity in the basolateral amygdala:association with enhanced cued fear expression

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Neural Regeneration Research 2025年第11期20卷 3259-3272页

作者： Huidong Li Faqin Li Zhaoyi Chen Erwen Wu Xiaoxi Dai Danni Li Haojie An Shiyi Zeng Chunyan Wang Li Yang cheng long School of Life Sciences South China Normal UniversityGuangzhouGuangdong ProvinceChina School of Life Sciences Guangzhou UniversityGuangzhouGuangdong ProvinceChina Guangdong Provincial Key Laboratory of Major Obstetric Diseases The Third Affiliated Hospital of Guangzhou Medical UniversityGuangzhouGuangdong ProvinceChina South China Normal University-Panyu Central Hospital Joint Laboratory of Translational Medical Research Panyu Central HospitalGuangzhouGuangdong ProvinceChina

Neuronal activity,synaptic transmission,and molecular changes in the basolateral amygdala play critical roles in fear ***(CYLD)is a deubiquitinase that negatively regulates the nuclear factor kappa-B *** is well studied in non-neuronal cells,yet underinvestigated in the brain,where it is highly *** studies have shown involvement of CYLD in the remodeling of glutamatergic synapses,neuroinflammation,fear memory,and anxiety-and autism-like ***,the precise role of CYLD in glutamatergic neurons is largely ***,we first proposed involvement of CYLD in cued fear *** next constructed transgenic model mice with specific deletion of Cyld from glutamatergic *** results show that glutamatergic CYLD deficiency exaggerated the expression of cued fear in only male ***,loss of CYLD in glutamatergic neurons resulted in enhanced neuronal activation,impaired excitatory synaptic transmission,and altered levels of glutamate receptors accompanied by over-activation of microglia in the basolateral amygdala of male ***,our study suggests a critical role of glutamatergic CYLD in maintaining normal neuronal,synaptic,and microglial *** may contribute,at least in part,to cued fear expression.

关键词： basolateral amygdala cued fear expression cylindromatosis deubiquitinase glutamate receptor 1 glutamatergic neuron microglial activation N-methyl-D-aspartate receptor 1 neuronal activation synaptic transmission

Crystallization Modulation and Holistic Passivation Enables Efficient Two‑Terminal Perovskite/CuIn(Ga)Se_(2)Tandem Solar Cells

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Nano-Micro Letters 2025年第1期17卷 205-215页

作者： Cong Geng Kuanxiang Zhang Changhua Wang Chung Hsien Wu Jiwen Jiang Fei long Liyuan Han Qifeng Han Yi‑Bing cheng Yong Peng State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of TechnologyWuhan 430070People’s Republic of China Triumph Photovoltaic Materials Co. Ltd.No.1001 Yannan AvenueHigh‑Tech Development DistrictBengbuAnhui 233000People’s Republic of China College of Materials Science and Engineering Guilin University of TechnologyGuilin 541004People’s Republic of China State Key Laboratory of Metal Matrix Composites Shanghai Jiao Tong UniversityShanghai 200240People’s Republic of China

Two-terminal(2-T)perovskite(PVK)/CuIn(Ga)Se_(2)(CIGS)tandem solar cells(TSCs)have been considered as an ideal tandem cell because of their best bandgap matching regarding to Shockley–Queisser(S–Q)***,the nature of the irregular rough morphology of commercial CIGS prevents people from improving tandem device *** this paper,D-homoserine lactone hydrochloride is proven to improve coverage of PVK materials on irregular rough CIGS surfaces and also passivate bulk defects by modulating the growth of PVK *** addition,the minority carriers near the PVK/C60 interface and the incompletely passivated trap states caused interface recombination.A surface reconstruction with 2-thiopheneethylammonium iodide and N,N-dimethylformamide assisted passivates the defect sites located at the surface and grain ***,LiF is used to create this field effect,repelling hole carriers away from the PVK and C60 interface and thus reducing *** a result,a 2-T PVK/CIGS tandem yielded a power conversion efficiency of 24.6%(0.16 cm^(2)),one of the highest results for 2-T PVK/CIGS TSCs to our *** validation underscores the potential of our methodology in achieving superior performance in PVK/CIGS tandem solar cells.

关键词： PVK/CIGS TSCs Irregular rough surfaces Modulating the growth PVK/C60 interface recombination

A methodological framework of landslide quantitative risk assessment in areas with incomplete historical landslide information

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Journal of Mountain Science 2023年第9期20卷 2665-2679页

作者： LI Xia cheng jiu-long YU De-Hao College of Geoscience and Surveying Engineering China University of Mining and Technology(Beijing)Beijing 100083China Research Institute of Engineering Design Beijing 100083China

Landslide risk assessment(LRA)is of great significance to hazard prevention and ***,the historical landslide information is incomplete in most areas,which makes the landslide quantitative risk assessment(LQRA)extremely *** research proposed a set of frameworks for LQRA,so as to achieve LQRA in areas with incomplete historical landslide ***,we constructed the convolutional neural network(CNN)model suitable for landslide susceptibility assessment(LSA)by studying the structure and hyperparameters optimization of ***,we proposed a method to calculate the temporal probability by using the Poisson model based on the time range of historical landslides occurrence,and then conducted landslide hazard assessment(LHA).Then,we established a mathematical model for landslide intensity of shallow landslide based on landslide area and slope,aiming at solving the problem that it is difficult to calculate landslide intensity due to the lack of landslide volume and *** on the landslide intensity and the hazard-resistant capacity of the element at risk,we assessed the landslide ***,population risk map and economic risk map are obtained based on the landslide hazard,vulnerability,and estimated value of the elements at *** proposed LQRA framework was applied to Tumen City,China for testing and field *** the results,the CNN model built can help improve the accuracy of *** proposed temporal probability calculation method is conducive to the completion of LHA in areas with incomplete historical landslide *** established landslide intensity mathematical model has certain *** the landslide risk map is obtained through appropriate simplification and substitution estimation,its final value cannot be used as an accurate prediction of future losses,but it can be used as a reference for the extent of potential losses,so as to determine the areas where hazard prevention and

关键词： Landslide Quantitative risk assessment Convolutional neural network Hazard assessment Vulnerability

Research on fault mode and diagnosis of methane sensor

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Journal of China University of Mining and Technology 2008年第3期18卷 386-388页

作者： WANG Qi-jun cheng jiu-long Huainan Vocational ＆ Technical College Huainan Anhui 232001 China Shandong University of Science and Technology Qingdao Shandong 266510 China

To improve the reliability of coal mine safety monitoring systems we have analyzed the characteristics of a methane sensor, an important component of the monitoring system of production safety in a coal mine and studied the main type and mode of faults when the sensor was used on-line. We introduced a new method based on artificial neural network to detect faults of methane sensors. In addition, using the output information of a single methane sensor, we established a sensor output model of a dynamic non-linear neural network for on-line fault detection. Finally, the fault of the heating wire of the sensor was simulated, indicating that, when the methane sensor had a fault, the predicted output of the neural network clearly deviated from the actual output, exceeding the pre-set threshold and showing that a fault had occurred in the methane sensor. The result shows that the model has good convergence and stability, and is quite capable of meeting the requirements for on-line fault detection of methane sensors.

关键词： methane sensor fault characteristics fault diagnosis neural network

Simulated effect of sunshade solar geoengineering on the global carbon cycle

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Science China Earth Sciences 2018年第9期61卷 1306-1315页

作者： jiu JIANG Han ZHANG long CAO Department of Atmospheric Sciences School of Earth Sciences Zhejiang University

Solar geoengineering has been proposed as a potential mechanism to counteract global wanning. Here we use the University of Victoria Earth System Model （UVic） to simulate the effect of idealized sunshade geoengineering on the global carbon cycle. We conduct two simulations. The first is the A2 simulation, where the model is driven by prescribed emission scenario based on the SRES A2 COz emission pathway. The second is the solar geoengineering simulation in which the model is driven by the A2 CO2 emission scenario combined with sunshade solar geoengineering. In the model, solar geoengineering is represented by a spatially uniform reduction in solar insolation that is implemented at year 2020 to offset CO2-induced global mean surface temperature change. Our results show that solar geoengineering increases global carbon uptake relative to A2, in particular CO2 uptake by the terrestrial biosphere. The increase in land carbon uptake is mainly associated with increased net primary production （NPP） in the tropics in the geoengineering simulation, which prevents excess warming in tropics. By year 2100, solar geoengineering decreases A2-simulated atmospheric CO2 by 110 ppm （12%） and causes a 60% （251 Pg C） increase in land carbon accumulation compared to A2. Solar geoengineering also prevents the reduction in ocean oxygen concentration caused by increased ocean temperatures and decreased ocean ventilation, but reduces global ocean NPE Our results suggest that to fully access the climate effect of solar geoengineering, the response of the global carbon cycle should be taken into account.

关键词： Solar geoengineering Carbon cycle Climate change Ocean biogeochemistry