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)
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- Transition Metal Adsorbed- Doped ZnO Monolayer: 2D Dilute Magnetic Semiconductor, Magnetic Mechanism, and Beyond 2D被引量：27收藏
- 作者：Zhang, Meng Shi, Xinying Wang, Xiao Li, Taohai Huttula, Marko Luo, Youhua Cao, Wei
- 机构：East China Univ Sci & Technol;Univ Oulu;Xiangtan Univ
- 来源：ACS OMEGA 2017
- Unique Magnetic Moment and Electronic Properties for Fe(MgO)n(n=1-8) Clusters: First-Principles Calculations被引量：27收藏
- 作者：Ge Gui-Xian Jing Qun Yang Zeng-Qiang Luo You-Hua
- 机构：Shihezi Univ;Shihezi Univ;E China Univ Sci & Technol;Henan Univ
- 来源：CHINESE PHYSICS LETTERS 2009
- Low-Energy Isomer Identification, Structural Evolution, and Magnetic Properties in Manganese-Doped Gold Clusters MnAun (n=1-16)被引量：27收藏
- 作者：Zhang, Meng Zhang, Hongyu Zhao, Lina Li, Yan Luo, Youhua
- 机构：E China Normal Univ;Chinese Acad Sci;E China Univ Sci & Technol
- 来源：JOURNAL OF PHYSICAL CHEMISTRY A 2012
- Structures and electronic properties of M@Au6 (M=Al, Si, P, S, Cl, Ar) clusters: a density functional theory investigation被引量：26收藏
- 作者：Zhang, M. Chen, S. Deng, Q. M. He, L. M. Zhao, L. N. Luo, Y. H.
- 机构：E China Univ Sci & Technol;Inst High Energy Phys
- 来源：EUROPEAN PHYSICAL JOURNAL D 2010
- Density functional study of Al-doped Au clusters被引量：23收藏
- 作者：Zhao Li-Xia Feng Xiao-Juan Cao Ting-Ting Liang Xiao Luo You-Hua
- 机构：E China Univ Sci & Technol
- 来源：CHINESE PHYSICS B 2009
- 关键词：AunAl clusters equilibrium geometries electronic properties NBO analysis
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- Magnetic MoS2 pizzas and sandwiches with Mnn (n=1-4) cluster toppings and fillings: A first-principles investigation被引量：20收藏
- 作者：Zhang, Meng Huang, Zhongjia Wang, Xiao Zhang, Hongyu Li, Taohai Wu, Zhaolong Luo, Youhua Cao, Wei
- 机构：E China Univ Sci & Technol;Anhui Polytech Univ;Xiangtan Univ;Univ Oulu
- 来源：SCIENTIFIC REPORTS 2016
- First-principles studies of lithium adsorption and diffusion on silicene with grain boundaries被引量：19收藏
- 作者：Wang, Xiao Liu, Huazhong Huttula, Marko Luo, Youhua Zhang, Meng Cao, Wei
- 机构：East China Univ Sci & Technol;Wuhan Donghu Univ;Univ Oulu
- 来源：INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 2019
- 关键词：first-principles simulations grain boundary lithium adsorption and diffusion silicene
- A density functional theory study of the Au7Hn (n=1-10) clusters被引量：19收藏
- 作者：Zhang, Meng He, Li-Ming Zhao, Li-Xia Feng, Xiao-Juan Cao, Wei Luo, You-Hua
- 机构：E China Univ Sci & Technol;Univ Fribourg
- 来源：JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 2009
- 关键词：Density functional theory Structural properties Magnetic properties Small gold clusters
- First-Principles Investigations of Chirality in Trimetallic Alloy Clusters: AlMnAun (n=1-7)被引量：18收藏
- 作者：Zhang, Meng Zhang, Jianfei Gu, Teng Zhang, Hongyu Luo, Youhua Cao, Wei
- 机构：E China Univ Sci & Technol;Fudan Univ;Fudan Univ;Univ Oulu
- 来源：JOURNAL OF PHYSICAL CHEMISTRY A 2015
- 关键词：Aluminum alloys - Binary alloys - Organic polymers - Circular dichroism spectroscopy - Biological materials - Chirality - Gold alloys - Self assembly - Iron alloys - Dichroism - Magnetic moments
- Structures and magnetism of BnNi( n=6-12) clusters from density-functional theory被引量：15收藏
- 作者：Lei Xue-Ling Zhu Heng-Jiang Ge Gui-Xian Wang Xian-Ming Luo You-Hua
- 机构：Xinjiang Normal Univ;Shihezi Univ;E China Univ Sci & Technol;Henan Univ
- 来源：ACTA PHYSICA SINICA 2008
- 关键词：BnNi clusters ground-state structure magnetism
- Introducing Magnetism into 2D Nonmagnetic Inorganic Layered Crystals: A Brief Review from First-Principles Aspects被引量：15收藏
- 作者：Shi, Xinying Huang, Zhongjia Huttula, Marko Li, Taohai Li, Suya Wang, Xiao Luo, Youhua Zhang, Meng Cao, Wei
- 机构：Univ Oulu;Anhui Polytech Univ;Xiangtan Univ;East China Univ Sci & Technol
- 来源：CRYSTALS 2018
- 关键词：two-dimensional inorganic layered crystals magnetism first-principles calculation
- A theoretical study of neutral and anionic Au5Al clusters被引量：14收藏
- 作者：Zhao, Li-Xia Cao, Ting-Ting Feng, Xiao-Juan Xiao-Liang Lei, Yong-Min Luo, You-Hua
- 机构：E China Univ Sci & Technol
- 来源：JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 2009
- 关键词：Density-functional theory Au5Al cluster Equilibrium geometric structures NBO analysis
- Probing the magnetic and structural properties of the 3d, 4d, 5d impurities encapsulated in an icosahedral Ag12 cage被引量：14收藏
- 作者：Zhang, Meng Gu, Xiao-Yan Zhang, Wen-Li Zhao, Li-Na He, Li-Ming Luo, You-Hua
- 机构：E China Univ Sci & Technol;E China Univ Sci & Technol;Inst High Energy Phys
- 来源：PHYSICA B-CONDENSED MATTER 2010
- 关键词：Density functional theory Magnetic properties Silver clusters
- Structural stability and electronic properties of small gold clusters induced by 3p electron atoms被引量：11收藏
- 作者：Zhang, Meng Yang, Su-Bin Feng, Xiao-Juan Zhao, Li-Xia Zhang, Hong-Yu Luo, You-Hua
- 机构：E China Univ Sci & Technol
- 来源：EUROPEAN PHYSICAL JOURNAL D 2013
- 关键词：Density functional theory - Electrons - Ionization potential - Molecular dynamics - Electron affinity - Gold - Chemical bonds - Electronic structure - Isomers - Silicon compounds - Gold compounds - Molecular orbitals - Atoms - Binding energy - Charge transfer - Crystal atomic structure - Geometry
- Structures of Nanoalloy Clusters AunAln (n=1-10) and the Growth Patterns to the Bulk Phase被引量：11收藏
- 作者：Wang, Xiao Adeleke, Adebayo A. Cao, Wei Luo, Youhua Zhang, Meng Yao, Yansun
- 机构：East China Univ Sci & Technol;Univ Saskatchewan;Univ Oulu;Canadian Light Source
- 来源：JOURNAL OF PHYSICAL CHEMISTRY C 2016
- 关键词：Binary alloys - Aluminum alloys - Degrees of freedom (mechanics) - Global optimization - Binding energy - Nanoclusters - Crystalline materials - Electron affinity
- Equilibrium geometries and electronic properties of BenLi (n=2-15) clusters from first principles被引量：11收藏
- 作者：Lei Xue-Ling Zhu Heng-Jiang Wang Xian-Ming Luo You-Hua
- 机构：Xinjiang Normal Univ;E China Univ Sci & Technol;Henan Med Univ
- 来源：CHINESE PHYSICS B 2008
- 关键词：BenLi clusters DFT lowest-energy structure electronic property
