华东理工大学机构知识库

成果/Result

Tunable Hydrogen Separation in sp-sp² Hybridized Carbon Membranes: A First-Principles Prediction被引量：136收藏 分享

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

Tuning magnetic moments by 3d transition-metal-doped Au6 clusters被引量：82收藏 分享

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  

Tuning Magnetic Moments by 3d Transition-Metal-Doped Au₆ Clusters被引量：69收藏 分享

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 分享

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  

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 分享

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 分享

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  

Magnetic Superatoms in VLin (n=1-13) Clusters: A First-Principles Prediction被引量：43收藏 分享

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 分享

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  

Density-functional investigation of 3d, 4d, 5d impurity doped Au 6 clusters被引量：39收藏 分享

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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Structural and electronic properties of LuSi_n (n=1-12) clusters: A density functional theory investigation被引量：36收藏 分享

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  

Structure and magnetic properties of La-doped Si_n (n=1-12, 24) clusters: a density functional theory investigation被引量：33收藏 分享

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 prediction of structural and magnetic properties of small rhenium boride clusters Rem Bn (m = 1 - 3, n = 1 - 3 m)被引量：26收藏 分享

作者：Feng, Xiao-Juan Zhao, Li-Xia Cao, Ting-Ting Lei, Yong-Min Luo, You-Hua

机构： Department of Physics

来源：Physica B: Condensed Matter  2008

关键词：Magnetic moments - Magnetic properties - Rhenium - Borides  

Density functional study of Al-doped Au clusters被引量：23收藏 分享

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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Structural and electronic properties of Ren (n ≤ 8) clusters by density-functional theory被引量：22收藏 分享

作者：Feng, X.J. Cao, T.T. Zhao, L.X. Lei, Y.M. Luo, Y.

机构： Department of Physics

来源：European Physical Journal D  2008

关键词：Electronic properties - Rhenium compounds - Electron affinity  

A density functional theory study of the Au₇H_n (n=1-10) clusters被引量：19收藏 分享

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  

A theoretical study of neutral and anionic Au₅Al clusters被引量：14收藏 分享

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  

Structural stability and electronic properties of small gold clusters induced by 3p electron atoms被引量：11收藏 分享

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  

Theoretical study of structure and stability of B_nO and B_nO₂被引量：10收藏 分享

作者：Feng, Xiao-Juan Luo, You-Hua Liang, Xiao Zhao, Li-Xia Cao, Ting-Ting

机构：E China Univ Sci & Technol

来源：JOURNAL OF CLUSTER SCIENCE  2008

关键词：clusters   density-functional theory   structure   stability  

Flexible band gap tuning of hexagonal boron nitride sheets interconnected by acetylenic bonds被引量：10收藏 分享

作者：Zhang, Hongyu Luo, Youhua Feng, Xiaojuan Zhao, Lixia Zhang, Meng

机构：E China Univ Sci & Technol

来源：PHYSICAL CHEMISTRY CHEMICAL PHYSICS  2015

Structural and electronic properties of Re_n (n ≤ 8) clusters by density-functional theory被引量：9收藏 分享

作者：Feng, X. J. Cao, T. T. Zhao, L. X. Lei, Y. M. Luo, Y.

机构：E China Univ Sci & Technol

来源：EUROPEAN PHYSICAL JOURNAL D  2008

Exploring stability of 32-atom gold-silver mixed clusters被引量：8收藏 分享

作者：Deng, Qing-Ming Zhao, Li-Xia Feng, Xiao-Juan Zhang, Meng Zhang, Wen-Li Fang, Bin Luo, You-Hua

机构：E China Univ Sci & Technol;E China Univ Sci & Technol;E China Univ Sci & Technol

来源：COMPUTATIONAL AND THEORETICAL CHEMISTRY  2011

关键词：Density functional theory   Au32-nAgn (n=1   31) clusters   Hollow cage-like configurations   Space-filling structures  

Reply to "comment on 'tuning magnetic moments by 3d transition-metal-doped Au6 clusters'"被引量：8收藏 分享

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

Comparative study on the structure and properties of small C_n and NaC_n clusters被引量：8收藏 分享

作者：Liang, X. Luo, Y. -H. Feng, X. -J. Cao, T. T. Zhao, L. X.

机构：E China Univ Sci & Technol

来源：EUROPEAN PHYSICAL JOURNAL D  2008

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：7收藏 分享

作者：Zhang Meng Feng Xiao-Juan Zhao Li-Xia Zhang Hong-Yu Luo You-Hua

机构：E China Univ Sci & Technol

来源：CHINESE PHYSICS B  2012

关键词：nanostructures   gold fullerenes   density functional theory  

Structural Growth Sequences and Electronic Properties of Lanthanum-Doped-Gold Clusters被引量：7收藏 分享

作者：Zhao, Li-Xia Feng, Xiao-Juan Zhang, Meng Luo, You-Hua

机构：E China Univ Sci & Technol

来源：JOURNAL OF CLUSTER SCIENCE  2010

关键词：AunLa clusters   Equilibrium geometry   Electronic property   Charge transfer  

A theoretical study of structures and chemical bonding of mixed clusters X3Y3H6 (X = B, Al, Ga, In Y = N, P, As, Sb)被引量：7收藏 分享

作者：Feng, Xiao-Juan Zhang, Meng Zhao, Li-Xia Zhang, Hong-Yu Luo, You-Hua

机构：E China Univ Sci & Technol

来源：COMPUTATIONAL AND THEORETICAL CHEMISTRY  2014

关键词：X3Y3H6 clusters   structures   stability   chemical bonding  

Density-functional investigation of 3d, 4d, 5d impurity doped Au₆ clusters被引量：6收藏 分享

作者：Zhang Meng Feng Xiao-Juan Zhao Li-Xia He Li-Ming Luo You-Hua

机构：E China Univ Sci & Technol

来源：CHINESE PHYSICS B  2010

关键词：density functional theory   structural properties   gold clusters  

Structural growth sequences and electronic properties of gold clusters: Highly symmetric tubelike cages被引量：6收藏 分享

作者：Zhao, Li-Xia Lei, Yong-Min Zhang, Meng Feng, Xiao-Juan Luo, You-Hua

机构：E China Univ Sci & Technol

来源：PHYSICA B-CONDENSED MATTER  2009

关键词：Au-n clusters   Equilibrium geometries   Electronic properties  

Geometric structures and dipole moments of Pb_n (n=13-18) clusters from ab initio quantum-chemical calculations被引量：5收藏 分享

作者：Lei, Yong-Min Zhao, Li-Xia Feng, Xiao-Juan Zhang, Meng Luo, You-Hua

机构：E China Univ Sci & Technol

来源：JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM  2010

关键词：Pb-n clusters   Geometric structures   Dipole moment  

Unraveling Special Structures and Properties of Gold-Covered Gold-Core Cage on Au33-42 Nanoparticles被引量：5收藏 分享

作者：Zhao, Li-Xia Zhang, Meng Zhang, Hong-Yu Feng, Xiao-Juan Luo, You-Hua

机构：E China Univ Sci & Technol

来源：JOURNAL OF PHYSICAL CHEMISTRY A  2015

关键词：Metal nanoparticles - Atoms - Electronic properties - Density functional theory - Fiber optic sensors