ELECTRONIC_STRUCTURE

作品数:960被引量:1134H指数:12
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相关作者:赵宇宏李群祥黄静王峰韩培德更多>>
相关机构:湘潭大学中北大学中国科学技术大学中南大学更多>>
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相关基金:国家自然科学基金国家重点基础研究发展计划中国博士后科学基金国家教育部博士点基金更多>>
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Electronic structure and ultraviolet spectra of p-C_(6)H_(4)-C_(20)
《原子与分子物理学报》2025年第3期21-28,共8页CHEN Xin 
安徽省高等学校科研基金(2022AH051686);皖西学院高层次人才项目(WGKQ2022099)。
Geometry optimization of p-C_(6)H_(4)-connected cyclo[20]carbon(p-C_(6)H_(4)-C_(20))was carried out at M062X/6-311G(d,p)level,three kinds of bond orders(Mayer,Laplacian,and Wiberg),electron-hole distributions,localize...
关键词:p-C_(6)H_(4)-C_(20) Bone orders UV spectrum Electron-hole analyses π-electron delocalization analyses 
Electronic structure and disorder effect of La_(3)Ni_(2)O_(7)superconductor
《Chinese Physics B》2025年第4期63-69,共7页Yuxin Wang Yi Zhang Kun Jiang 
Project supported by the National Natural Science Foundation of China(Grant Nos.NSFC-12494590,NSFC-12174428,and NSFC-12274279);the New Cornerstone Investigator Program;the Chinese Academy of Sciences Project for Young Scientists in Basic Research(Grant No.2022YSBR-048).
Determining the electronic structure of La_(3)Ni_(2)O_(7)is an essential step towards uncovering its superconducting mechanism.It is widely believed that the bilayer apical oxygens play an important role in the bilaye...
关键词:electronic structure oxygen vacancies disorder dynamical cluster approximation bilayer superconducting nickelate 
Tuning d-band electronic structure of Ni-Fe oxyhydroxides via doping engineering boosts seawater oxidation performance
《Chinese Journal of Catalysis》2025年第4期340-352,共13页Liyuan Xiao Xue Bai Jingyi Han Zhenlu Wang Jingqi Guan 
吉林省自然科学基金(20220101051JC);国家自然科学基金(22075099).
Seawater electrolysis holds significant importance for advancing clean energy conversion.NiFe-based catalysts exhibit outstanding performance in the oxygen evolution reaction(OER)under alkaline conditions.However,the ...
关键词:Nickel-iron oxyhydroxide Oxygen evolution reaction SELF-RECONFIGURATION Seawater electrolysis d-Band center 
Electron momentum spectroscopy study on trifluorobromomethane: Electronic structure and electron correlation
《Chinese Physics B》2025年第4期387-394,共8页Guangqing Chen Shanshan Niu Yaguo Tang Yuting Zhang Zhaohui Liu Chunkai Xu Enliang Wang Xu Shan Xiangjun Chen 
Project supported by the National Natural Science Foundation of China(Grant No.12127804).
We present a comprehensive electron momentum spectroscopy study on the electronic structure of trifluorobromomethane.The binding energy spectrum and electron momentum profiles of the entire outer-valence orbitals and ...
关键词:electron momentum spectroscopy electronic structure electron correlation 
Electron Microscopy and Spectroscopy Investigation of Atomic, Electronic, and Phonon Structures of NdNiO_(2)/SrTiO_(3) Interface
《Chinese Physics Letters》2025年第4期130-141,共12页Yuan Yin Mei Wu Xiang Ding Peiyi He Qize Li Xiaowen Zhang Ruixue Zhu Ruilin Mao Xiaoyue Gao Ruochen Shi Liang Qiao Peng Gao 
supported by the National Natural Science Foundation of China[52125307(to P.G.),12404192(to R.C.S),12274061(to L.Q.)];Key Research and Development Program from the Ministry of Science and Technology(2023YFA1406301);the support from the New Cornerstone Science Foundation through the XPLORER PRIZE。
The infinite-layer nickelates,proposed as analogs to superconducting cuprates,provide a promising platform for exploring the mechanisms of unconventional superconductivity.However,the superconductivity has been exclus...
关键词:atomic structure phonon structure electron microscopy electronic structure SPECTROSCOPY NdNiO SrTiO interface thin films superconducting cupratesprovide 
Oxygen deficiency mechanism of La_(3)Ni_(2)O_(7–δ) under pressure
《Science China(Physics,Mechanics & Astronomy)》2025年第4期171-179,共9页Yu Chen Ke Zhang Minghui Xu Yan Zhao Haiyan Xiao Liang Qiao 
supported by the Key Research and Development Program of China(Grant No.2023YFA1406301);the National Natural Science Foundation of China(Grant No.12274061);the Sichuan Science and Technology Program(Grant No.2024ZYD0164)。
The recent discovery of superconductivity in pressurized bilayer nickelate La_(3)Ni_(2)O_(7) has triggered tremendous research interest.However,the experimentally observed oxygen deficiency implies that obtaining perf...
关键词:La_(3)Ni_(2)O_(7–δ) DFT calculations chemical potential oxygen vacancy electronic structure 
Electronic structure of a narrow-gap semiconductor KAg_(3)Te_(2)
《Chinese Physics B》2025年第4期523-526,共4页Rong Feng Haotian Zheng Haoran Liu Binru Zhao Xunqing Yin Zhihua Liu Feng Liu Guohua Wang Xiaofeng Xu Wentao Zhang Weidong Luo Wei Zhou Dong Qian 
Project supported by the National Key Research and Development Program of China and the National Natural Science Foundation of China.
KAg_(3)Te_(2)with a layered crystal structure has been predicted to be a possible topological insulator.Through electrical transport measurements,we revealed its semiconducting behavior with a narrow band gap of~0.4 e...
关键词:KAg_(3)Te_(2)crystals narrow-gap semiconductor angle-resolved photoemission spectroscopy small effective hole mass dimensional anisotropy 
Exploring superconductivity in dynamically stable carbon-boron clathrates trapping molecular hydrogen
《Chinese Physics B》2025年第3期131-140,共10页Akinwumi Akinpelu Mangladeep Bhullar Timothy A.Strobel Yansun Yao 
supported by Carnegie Canada and Natural Sciences and Engineering Research Council of Canada(NSERC);support from the U.S.Department of Energy(DOE),Office of Science,Basic Energy Sciences,under Award No.DESC0020683。
The recent discovery of type-Ⅶboron-carbon clathrates with calculated superconducting transition temperatures approaching~100 K has sparked interest in exploring new conventional superconductors that may be stabilize...
关键词:SUPERCONDUCTIVITY electronic structure density functional theory molecular dynamics 
Electronic structure and carrier mobility of BSb nanotubes
《Chinese Physics B》2025年第3期183-188,共6页Lantian Xue Chennan Song Miaomiao Jian Qiang Xu Yuhao Fu Pengyue Gao Yu Xie 
Project supported by the National Key R&D Program of China(Grant Nos.2022YFA1402503,2023YFA1406200,2023YFB3003001);the National Natural Science Foundation of China(Grant Nos.12074138 and 12047530);the Interdisciplinary Integration and Innovation Project of JLU;Fundamental Research Funds for the Central Universities;the Program for JLU Science and Technology Innovative Research Team(JLUSTIRT)。
High-mobility semiconductor nanotubes have demonstrated great potential for applications in high-speed transistors,single-charge detection,and memory devices.Here we systematically investigated the electronic properti...
关键词:ab initio calculations NANOTUBES electronic structure carrier mobility 
Coordination structure regulation of Pt-N_(x)O_(y)-S_(1)catalytic sites for promoting high-efficiency hydrogen evolution
《Journal of Energy Chemistry》2025年第3期661-669,共9页Minmin Wang Chao Feng Xin Zhang Ping He Houyu Zhu Yunqi Liu Yuan Pan 
supported by the National Natural Science Foundation of China(22108306,22478432 and 22406191);Taishan Scholars Program of Shandong Province(tsqn201909065);the Natural Science Foundation of Shandong Province(ZR2024JQ004,ZR2021YQ15)。
The development of atomically dispersed platinum-based catalysts with high performance and welldefined active site structures is crucial for the commercialization of water electrolysis for hydrogen production.Herein,w...
关键词:Single-atom catalysts Hydrogen evolution reaction Self-assembly pyrolysis strategy Coordinationen vironment Electronic structure 
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