成果/Result
- Tunable Hydrogen Separation in sp-sp2 Hybridized Carbon Membranes: A First-Principles Prediction被引量：136收藏
- 作者：Zhang, Hongyu He, Xiujie Zhao, Mingwen Zhang, Meng Zhao, Lixia Feng, Xiaojuan Luo, Youhua
- 机构：Shandong Univ;Shandong Univ;E China Univ Sci & Technol
- 来源：JOURNAL OF PHYSICAL CHEMISTRY C 2012
- Graphdiyne: A promising anode material for lithium ion batteries with high capacity and rate capability被引量：133收藏
- 作者：Zhang, Hongyu Xia, Yueyuan Bu, Hongxia Wang, Xiaopeng Zhang, Meng Luo, Youhua Zhao, Mingwen
- 机构：E China Univ Sci & Technol;Shandong Univ;Shandong Univ
- 来源：JOURNAL OF APPLIED PHYSICS 2013
- 关键词：Porous materials - Anodes - Lithium-ion batteries - Storage (materials)
- Low-energy isomer identification, structural evolution, and magnetic properties in manganese-doped gold clusters MnAun (n = 1-16)被引量：92收藏
- 作者：Zhang, Meng Zhang, Hongyu Zhao, Lina Li, Yan Luo, Youhua
- 机构： Department of Physics; CAS Key Lab for Biomedical Effects of Nanomaterials and Nanosafety; Department of Physics
- 来源：Journal of Physical Chemistry A 2012
- 关键词：Binary alloys - Magnetic moments - Doping (additives) - Manganese - Density functional theory - Gold - Ground state - Plants (botany) - Isomers
- Structures and electronic properties of M@Au6 (M=Al, Si, P, S, Cl, Ar) clusters: A density functional theory investigation被引量：85收藏
- 作者：Zhang, M. Chen, S. Deng, Q.M. He, L.M. Zhao, L.N. Luo, Y.H.
- 机构： Department of Physics; CAS Key Lab for Biological Effects of Nanomaterials and Nanosafety
- 来源：European Physical Journal D 2010
- 关键词：Isomers - Density functional theory - Binding energy - Ground state - Transition metals
- Tuning magnetic moments by 3d transition-metal-doped Au6 clusters被引量：82收藏
- 作者：Zhang, Meng He, Li-Ming Zhao, Li-Xia Feng, Xiao-Juan Luo, You-Hua
- 机构： Department of Physics
- 来源：Journal of Physical Chemistry C 2009
- 关键词：Atoms - Binary alloys - Ground state - Binding energy - Magnetic moments - Magnetic properties - Transition metals
- Single Layer of Polymeric Cobalt Phthalocyanine: Promising Low-Cost and High-Activity Nanocatalysts for CO Oxidation被引量：79收藏
- 作者：Deng, Qingming Zhao, Lina Gao, Xingfa Zhang, Meng Luo, Youhua Zhao, Yuliang
- 机构：Chinese Acad Sci;Natl Ctr Nanosci & Technol China;E China Univ Sci & Technol
- 来源：SMALL 2013
- 关键词：catalysts first-principles calculations oxidation phthalocyanines transition metals
- Tuning Magnetic Moments by 3d Transition-Metal-Doped Au6 Clusters被引量：69收藏
- 作者：Zhang, Meng He, Li-Ming Zhao, Li-Xia Feng, Xiao-Juan Luo, You-Hua
- 机构：E China Univ Sci & Technol
- 来源：JOURNAL OF PHYSICAL CHEMISTRY C 2009
- Structure and stability of Al-doped boron clusters by the density-functional theory被引量：64收藏
- 作者：Feng, Xiao-Juan Luo, You-Hua
- 机构：E China Univ Sci & Technol
- 来源：JOURNAL OF PHYSICAL CHEMISTRY A 2007
- 关键词：Aluminum - Binding energy - Density functional theory - Doping (additives) - Electronic properties - Ionization potential
- Probing the magnetic and structural properties of the 3d, 4d, 5d impurities encapsulated in an icosahedral Ag12 cage被引量：63收藏
- 作者：Zhang, Meng Gu, Xiao-Yan Zhang, Wen-Li Zhao, Li-Na He, Li-Ming Luo, You-Hua
- 机构： Department of Physics; State Key Laboratory of Chemical Engineering; CAS Key Lab for Biological Effects of Nanomaterials and Nanosafety
- 来源：Physica B: Condensed Matter 2010
- 关键词：Magnetic properties - Binary alloys - Magnetic moments - Silver - Structural properties - Atoms - Binding energy
- Computational investigation of Ti Sin (n=2-15) clusters by the density-functional theory被引量：62收藏
- 作者：Guo, Ling-Ju Liu, Xia Zhao, Gao-Feng Luo, You-Hua
- 机构： School of Physics and Electronics; Department of Physics
- 来源：Journal of Chemical Physics 2007
- 关键词：Computation theory - Density functional theory - Encapsulation - Molecular dynamics - Nanoclusters
- High stability of the goldalloy fullerenes: A density functional theory investigation of M12@Au20 (M = Na, Al, Ag, Sc, Y, La, Lu, and Au) clusters被引量：53收藏
- 作者：Zhang, Meng Feng, Xiao-Juan Zhao, Li-Xia Zhang, Hong-Yu Luo, You-Hua
- 机构： Department of Physics
- 来源：Chinese Physics B 2012
- 关键词：Molecular orbitals - Binding energy - Fullerenes - Nanostructures - Electronic properties - Gold
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- Structure and magnetic properties of La-doped Sin (n = 1-12, 24) clusters: A density functional theory investigation被引量：49收藏
- 作者：Cao, T.T. Feng, X.J. Zhao, L.X. Liang, X. Lei, Y.M. Luo, Y.H.
- 机构： Department of Physics
- 来源：European Physical Journal D 2008
- 关键词：Lanthanum - Crystal atomic structure - Density functional theory - Silicon nitride - Magnetic moments - Magnetic properties
- Ultra-high hydrogen storage capacity of Li-decorated graphyne: A first-principles prediction被引量：46收藏
- 作者：Zhang, Hongyu Zhao, Mingwen Bu, Hongxia He, Xiujie Zhang, Meng Zhao, Lixia Luo, Youhua
- 机构：Shandong Univ;E China Univ Sci & Technol;Shandong Univ
- 来源：JOURNAL OF APPLIED PHYSICS 2012
- 关键词：Adsorption - Atoms - Calculations - Carbon - Charge transfer - Molecules
- Density functional theory study on the structural and electronic properties of Ag-adsorbed (MgO) n clusters被引量：44收藏
- 作者：Ge, Guixian Jing, Qun Luo, Youhua
- 机构： Department of Physics; School of Science; Institute for Theoretical Physics
- 来源：Science in China, Series G: Physics, Mechanics and Astronomy 2009
- 关键词：Atoms - Silver compounds - Density functional theory - Electronic properties - Silver - Chemical bonds
- Magnetic Superatoms in VLin (n=1-13) Clusters: A First-Principles Prediction被引量：43收藏
- 作者：Zhang, Meng Zhang, Jianfei Feng, Xiaojuan Zhang, Hongyu Zhao, Lixia Luo, Youhua Cao, Wei
- 机构：E China Univ Sci & Technol;Univ Oulu
- 来源：JOURNAL OF PHYSICAL CHEMISTRY A 2013
- 关键词：Magnetic moments - Doping (additives) - Binding energy - Molecular orbitals - Lithium - Chemical stability - Lithium alloys
- Tunable hydrogen separation in sp-sp2 hybridized carbon membranes: A first-principles prediction被引量：42收藏
- 作者：Zhang, Hongyu He, Xiujie Zhao, Mingwen Zhang, Meng Zhao, Lixia Feng, Xiaojuan Luo, Youhua
- 机构： Department of Physics; School of Physics
- 来源：Journal of Physical Chemistry C 2012
- 关键词：Gas permeable membranes - Separation - Sieves - Carbon - Calculations - Hydrogen - Molecules - Pore size
- First-principles study of monolayer MoS2 with deficient and excessive Mon and Sn (n = -3 → 3) clusters on 5 × 5 supercells被引量：39收藏
- 作者：Wu, Zhaolong Wang, Yuyi Ye, Yuezhen Feng, Jinming Zhang, Meng Luo, Youhua He, Liming Cao, Wei
- 机构： Department of Physics; Nano and Molecular Systems Research Unit
- 来源：Computational Materials Science 2016
- 关键词：Crystal impurities - Doping (additives) - Molecular dynamics - Calculations - Energy gap - Layered semiconductors - Monolayers
- Density-functional investigation of 3d, 4d, 5d impurity doped Au 6 clusters被引量：39收藏
- 作者：Zhang, Meng Feng, Xiao-Juan Zhao, Li-Xia He, Li-Ming Luo, You-Hua
- 机构： Department of Physics
- 来源：Chinese Physics B 2010
- 关键词：Atoms - Ground state - Binding energy - Gold - Gold alloys - Binary alloys - Palladium alloys - Electronic properties - Isomers
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- Unique magnetic moment and electronic properties for Fe(MgO)n(n 1-8) clusters: First-principles calculations被引量：37收藏
- 作者：Ge, Gui-Xian Jing, Qun Yang, Zeng-Qiang Luo, You-Hua
- 机构： Department of Physics; School of Science; Institute for Theoretical Physics
- 来源：Chinese Physics Letters 2009
- 关键词：Magnesia - Magnetic moments - Density functional theory - Atoms - Electronic properties - Iron
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- Structural and electronic properties of LuSin (n=1-12) clusters: A density functional theory investigation被引量：36收藏
- 作者：Cao, Ting-Ting Zhao, Li-Xia Feng, Xiao-Juan Lei, Yong-Min Luo, You-Hua
- 机构：E China Univ Sci & Technol
- 来源：JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 2009
- 关键词：LuSin clusters DFT Genetic algorithm Structures Electronic properties
- Strain enhanced lithium adsorption and diffusion on silicene被引量：36收藏
- 作者：Wang, Xiao Luo, Youhua Yan, Ting Cao, Wei Zhang, Meng
- 机构：East China Univ Sci & Technol;Wuhan Museum Sci & Technol;Nano & Mol Syst Res Unit
- 来源：PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2017
- A density functional study of Yn Al (n=1-14) clusters被引量：35收藏
- 作者：Zhao, Gao-Feng Zhang, Jun Jing, Qun Luo, You-Hua Wang, Yuan-Xu
- 机构： School of Physics and Electronics; School of Science
- 来源：Journal of Chemical Physics 2007
- 关键词：Density functional theory - Electronic properties - Electrons - Magnetic moments - Magnetic properties - Molecular orbitals
- Higher-order topological insulators in two-dimensional Dirac materials被引量：33收藏
- 作者：Xue, Yang Huan, Hao Zhao, Bao Luo, Youhua Zhang, Zhenyu Yang, Zhongqin
- 机构：East China Univ Sci & Technol;Fudan Univ;Fudan Univ;Fudan Univ;Liaocheng Univ
- 来源：PHYSICAL REVIEW RESEARCH 2021
- 关键词：Calculations - Electric insulators - Topology - Germanium compounds
- Structure and magnetic properties of La-doped Sin (n=1-12, 24) clusters: a density functional theory investigation被引量：33收藏
- 作者：Cao, T. T. Feng, X. J. Zhao, L. X. Liang, X. Lei, Y. M. Luo, Y. H.
- 机构：E China Univ Sci & Technol
- 来源：EUROPEAN PHYSICAL JOURNAL D 2008
- A density functional study of YnAl (n=1-14) clusters被引量：33收藏
- 作者：Zhao, Gao-feng Zhang, Jun Jing, Qun Luo, You-hua Wang, Yuan-xu
- 机构：Henan Univ;E China Univ Sci & Technol
- 来源：JOURNAL OF CHEMICAL PHYSICS 2007
- Density functional theory study of structure and electronic properties of MgBen (n=2-12) clusters被引量：31收藏
- 作者：Ge, Gui-Xian Yan, Yu-Li Ren, Feng-Zhu Lei, Xue-Ling Yang, Zhi Zhao, Wen-Jie Wang, Qin-Lin Luo, You-Hua
- 机构： Department of Physics; Institute for Theoretical Physics; Department of Physics
- 来源：Chinese Journal of Chemical Physics 2007
- 关键词：Van der Waals forces - Binding energy - Density functional theory - Binary alloys
- Theoretical Study of Hydrogen Adsorption on Ruthenium Clusters被引量：29收藏
- 作者：Ge, Gui-Xian Yan, Hong-Xia Jing, Qun Luo, You-Hua
- 机构：Shihezi Univ;Shihezi Univ;E China Univ Sci & Technol;Henan Univ
- 来源：JOURNAL OF CLUSTER SCIENCE 2011
- 关键词：RunH2 cluster Electronic properties Equilibrium geometries
- Three-dimensional diffusion of molecular hydrogen in graphdiyne: a first-principles study被引量：28收藏
- 作者：Zhang, Hongyu Zhao, Xiaoyang Zhang, Meng Luo, Youhua Li, Guihua Zhao, Mingwen
- 机构：E China Univ Sci & Technol;Shandong Univ;Shandong Univ
- 来源：JOURNAL OF PHYSICS D-APPLIED PHYSICS 2013
- 关键词：Hydrogen storage - Diffusion in solids - Diffusion barriers - Diffusion in liquids - Van der Waals forces - Unloading
- Carbon-tuned bonding method significantly enhanced the hydrogen storage of BN-Li complexes被引量：28收藏
- 作者：Deng, Qing-ming Zhao, Lina Luo, You-hua Zhang, Meng Zhao, Li-xia Zhao, Yuliang
- 机构：Chinese Acad Sci;Chinese Acad Sci;Natl Ctr Nanosci & Technol;E China Univ Sci & Technol
- 来源：NANOSCALE 2011
- 关键词：Electric fields - Hydrogen storage - Atoms - Calculations - Molecules - Lithium compounds
- First principles study of lowest energy structures and electronic properties of GenB(n = 13-19) clusters被引量：27收藏
- 作者：Jing, Qun Zhang, Jun Wang, Qing-Lin Luo, You-Hua
- 机构： School of Physics and Electronics; School of Science
- 来源：Wuli Xuebao/Acta Physica Sinica 2007
