成果/Result
- 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
- 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
- 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
- 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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- Comparative study on the structure and properties of small Cn and NaCn clusters被引量：28收藏
- 作者：Liang, X. Luo, Y.-H. Feng, X.-J. Cao, T.T. Zhao, L.X.
- 机构： Department of Physics
- 来源：European Physical Journal D 2008
- 关键词：Electronic properties - Sodium compounds - Binding energy - Density functional theory
- 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
- 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
- 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
- Structural and electronic properties of Ren (n ≤ 8) clusters by density-functional theory被引量：22收藏
- 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
- 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
- Reply to "comment on 'tuning magnetic moments by 3d transition-metal-doped Au6 clusters'"被引量：8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
- Structural growth sequences and electronic properties of gold clusters: Highly symmetric tubelike cages被引量：6收藏
- 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
- Unraveling Special Structures and Properties of Gold-Covered Gold-Core Cage on Au33-42 Nanoparticles被引量：5收藏
- 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
- Structural influence of transition metal (Sc, Y, and Lu) atoms inside gold nanoparticles被引量：3收藏
- 作者：Zhao, Li Xia Hijikata, Yuh Irle, Stephan
- 机构：East China Univ Sci & Technol;Nagoya Univ;Nagoya Univ
- 来源：INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 2017
- 关键词：gold nanoparticles relativistic density functional theory structures and stability transition metal atoms
