Rao Huang, Gui-Fang Shao, Yang Zhang, Yu-Hua Wen*
Thermal stability of platinum-cobalt bimetallic nanoparticles: chemically disordered alloys, ordered intermetallics, and core-shell structures
ACS Applied Materials & Interfaces 9 (2017) 12486-12493. [doi]
Yang Zhang*, Zhi-Feng Wu, Peng-Fei Gao, Sheng-Li Zhang*, Yu-Hua Wen
Could borophene be used as a promising anode material for high-performance lithium ion battery?
ACS Applied Materials & Interfaces 8 (2016) 22175-22181. [doi]
Tian-E Fan, Gui-Fang Shao, Qing-Shuang Ji, Ji-Wen Zheng, Tun-Dong Liu*, Yu-Hua Wen
A multi-populations multi-strategies differential evolution algorithm for structural optimization of metal nanoclusters
Computer Physics Communications 208 (2016) 64-72. [doi]
Tian-E Fan, Tun-Dong Liu, Ji-Wen Zheng, Gui-Fang Shao, Yu-Hua Wen
Structure and stability of Fe-Pt bimetallic nanoparticles: Initial structure, composition and shape effects
Journal of Alloys and Compounds 685 (2016) 1008-1015. [doi]
Rao Huang, Yu-Hua Wen, Gui-Fang Shao, Shi-Gang Sun
Atomic structure and thermal stability of Pt-Fe bimetallic nanoparticles: from alloy to core/shell architectures
Physical Chemistry Chemical Physics 18 (2016) 17010-17017. [doi]
Rao Huang, Gui-Fang Shao, Yu-Hua Wen
Cold welding of copper nanowires with single-crystalline and twinned structures: A comparison study
Physica E 83 (2016) 329-332. [doi]
Xin-Ze Lu, Gui-Fang Shao, Liang-You Xu, Tun-Dong Liu, Yu-Hua Wen
Structural optimization and segregation behavior of quaternary alloy nanoparticles based on simulated annealing algorithm
Chinese Physics B 25 (2016) 053601. [doi]
Rao Huang, Yu-Hua Wen, Zi-Zhong Zhu, Shi-Gang Sun
Atomic-scale insights into structural and thermodynamic stability of Pd-Ni bimetallic nanoparticles
Physical Chemistry Chemical Physics 18 (2016) 9847-9854. [doi]
Tun-Dong Liu, Liang-You Xu, Gui-Fang Shao, Na-Na Tu, Ji-Ping Tao, Yu-Hua Wen
Structural optimization of PtePdeRh trimetallic nanoparticles using improved genetic algorithm
Journal of Alloys and Compounds 663 (2016) 466-473. [doi]
Tun-Dong Liu, Tian-E Fan, Ji-Wen Zheng, Gui-Fang Shao, Qiao Sun, Yu-Hua Wen
Structural optimization of Fe nanoclusters based on multipopulations differential evolution algorithm
Journal of Nanopartical Research 18 (2016) 77. [doi]
Yu-Ning Wu, Rao Huang, Xiang-Ming Zeng, Yu-Hua Wen
Octadecahedral and dodecahedral iron nanoparticles: An atomistic simulation on stability and shape evolutions
Physics Letters A 380 (2016) 739-744. [doi]
Yang Zhang, Dang-Qi Fang, Sheng-Li Zhang, Rao Huang, Yu-Hua Wen
Structural and electronic properties of ZnO/GaN heterostructured nanowires from first-principles study
Physical Chemistry Chemical Physics 18 (2016) 3097-3102. [doi]
P. Du, S.Q. Wu, J.S. Yu
Synthesis, electronic structure and luminescence properties of color-controllable Dy3+/Eu3+-codoped CaWO4 phosphors
Journal of Luminescence 173 (2016) 192-198. [doi]
J. Zheng, S.Q. Wu, G. Chen, S. Dang, Y. Zhuang, Z. Guo, Y. Lu, Q. Cheng, C. Chen
Blue-emitting Ca5(PO4)3Cl:Eu2+ phosphor for near-UV pumped light emitting diodes: Electronic structures, luminescence properties and LED fabrications
Journal of Alloys and Compounds 663 (2016) 332-339. [doi]
M. Lin, Y. Xu, J.H. Zhang, S.Q. Wu, Z.Z. Zhu,*
Hybrid functional calculations on the band gap bowing parameters of InxGa1-xN
Journal of Semiconductors 37 (2016) 042001. [doi]
Y. Shao, H. Yue, R. Qiao, J. Hu, G. Zhong, S.Q. Wu, M.J. McDonald, Z.L. Gong, Z.Z. Zhu, W. Yang, and Y. Yang
Synthesis and Reaction Mechanism of Novel Fluorinated Carbon Fiber as a High-Voltage Cathode Material for Rechargeable Na Batteries
Chemistry of Materials 28 (2016) 1026-1033. [doi]
W. Wan, X.D. Li, X. Li, B. Xu, L. Zhan, Z. Zhao, P. Zhang, S.Q. Wu, Z.Z. Zhu, H. Huang, Y.H. Zhou, W.W. Cai
Interlayer coupling of a direct van der Waals epitaxial MoS2/graphene heterostructure
RSC Advances 173 (2016) 323-330. [doi]
C. Lin,* S. Yu, H. Zhao, S.Q. Wu,* G. Wang, L. Yu, Y. Li, Z.Z. Zhu, J. Li, S. Lin,*
Defective Ti2Nb10O27.1: an advanced anode material for lithium-ion batteries
Scientific Reports 5 (2015) 17836. [doi]
X. Zhao,* S.Q. Wu,* X. Lv, M.C. Nguyen, C.Z. Wang, Z. Lin, Z.Z. Zhu, K.M. Ho
Exploration of tetrahedral structures in silicate cathodes using a motif-network scheme
Scientific Reports 5 (2015) 15555. [doi]
Y.M. Fang, Z.-Q. Huang, C.-H. Hsu, X.D. Li, Y.X. Xu, Y.H. Zhou, S.Q. Wu,* F.-C. Chuang,* Z.Z. Zhu,*
Quantum Spin Hall States in Stanene/Ge(111)
Scientific Reports 5 (2015) 14196. [doi]
J. Zheng, Q. Cheng, S.Q. Wu, Y. Zhuang, Z. Guo, Y. Lu, C. Chen
Structure, electronic properties, luminescence and chromaticity investigations of rare earth doped KMgBO3 phosphors
Materials Chemistry and Physics 165 (2015) 168-176. [doi]
J. Zheng, Q. Cheng, S.Q. Wu, R. Chen, L. Cai, C. Chen
Electronic structure and luminescence properties of Tb3+-activated NaBaBO3 green-emitting phosphor
Journal of Rare Earths 33 (2015) 933-938. [doi]
A.Y. Li, S.Q. Wu, Y. Yang, Z.Z. Zhu,*
Structural and electronic properties of Li-ion battery cathode material MoF3 from first-principles
Journal of Solid State Chemistry 227 (2015) 25-29. [doi]
X.D. Li, Y.M. Fang, S.Q. Wu,* Z.Z. Zhu,*
Adsorption of alkali, alkaline-earth, simple and 3d transition metal, and nonmetal atoms on monolayer MoS2
AIP Advances 5 (2015) 057143. [doi]
J.Q. Hu, J.H. Zhang,* S.Q. Wu, Z.Z. Zhu,*
Hybrid functional studies on the optical and electronic properties of graphane and silicane
Solid State Communications 209-210 (2015) 59-65. [doi]
J. Zheng, Q. Cheng, S.Q. Wu, Z. Guo, Y. Zhuang, Y. Lu, Y. Li, C. Chen
An efficient blue-emitting Sr5(PO4)3Cl:Eu2+ phosphor for application in near-UV white light-emitting diodes
Journal of Materials Chemistry C 3 (2015) 11219-11227. [doi]
X.D. Li, S.Q. Wu,* Z.Z. Zhu,*
Band gap control and transformation of monolayer-MoS2-based hetero-bilayers
Journal of Materials Chemistry C 3 (2015) 9403-9411. [doi]
C. Lin, S. Yu, S.Q. Wu, S. Lin, Z.Z. Zhu, J. Li, L. Lu
Ru0.01Ti0.99Nb2O7 as an intercalation-type anode material with a large capacity and high rate performance for lithium-ion batteries
Journal of Materials Chemistry A 3 (2015) 8627-8635. [doi]
P. Zhang, Y.X. Xu, F. Zheng, S.Q. Wu,* Y. Yang, Z.Z. Zhu,*
Ion Diffusion Mechanism in Pn NaxLi2-xMnSiO4
CrystEngComm 17 (2015) 2123-2128. [doi]
Xiang-Ming Zeng, Rao Huang*, Yu-Hua Wen*, Shi-Gang Sun
Thermal and shape stability of high-index-faceted rhodium nanoparticles: a molecular dynamics investigation
Physical Chemistry Chemical Physics 17 (2015) 5751-5757. [doi]
Tian-E Fan, Tun-Dong Liu, Ji-Wen Zheng, Gui-Fang Shao, Yu-Hua Wen
Structural optimization of Pt–Pd–Au trimetallic nanoparticles by discrete particle swarm algorithms
Journal of Materials Science 50 (2015) 3308-3319. [doi]
Gui-Fang Shao, Na-Na Tu, Tun-Dong Liu, Liang-You Xu, Yu-Hua Wen
Structural studies of Au–Pd bimetallic nanoparticles by a genetic algorithm method
Physica E 70 (2015) 11-20. [doi]
Tun-Dong Liu, Ji-Wen Zheng, Gui-Fang Shao, Tian-E Fan, Yu-Hua Wen
Morphology and structural stability of Pt–Pd bimetallic nanoparticles
Chinese Physics B 24 (2015) 033601. [doi]
Gui-Fang Shao, Ting-Na Wang, Tun-Dong Liu*, Jun-Ren Chen, Ji-Wen Zheng, Yu-Hua Wen
Structural optimization of Pt-Pd alloy nanoparticles using an improved discrete particle swarm optimization algorithm
Computer Physics Communications 186 (2015) 11-18. [doi]
X. Li, X.Y. He, C.M. Shi, B. Liu, Y.Y. Zhang, S.Q. Wu, Z.Z. Zhu, J.B. Zhao
Synthesis of One-Dimensional Copper Sulfide Nanorods as High-Performance Anode in Lithium Ion Batteries
CHEMSUSCHEM 7 (2014) 3328-3333. [doi]
Tun-Dong Liu, Tian-E Fan, Gui-Fang Shao, Ji-Wen Zheng, Yu-Hua Wen
Particle swarm optimization of the stable structure of tetrahexahedral Pt-based bimetallic nanoparticles
Physics Letters A 378 (2014) 2965-2972. [doi]
Rao Huang, Gui-Fang Shao, Xiang-Ming Zeng, Yu-Hua Wen*
Diverse Melting Modes and Structural Collapse of Hollow Bimetallic Core-Shell Nanoparticles: A Perspective from Molecular Dynamics Simulations
Scientific Reports 4 (2014) 7051. [doi]
Rao Huang, Gui-Fang Shao, Yu-Hua Wen*, Shi-Gang Sun
Tunable thermodynamic stability of Au-CuPt core-shell trimetallic nanoparticles by controlling the alloy composition: insights from atomistic simulations
Physical Chemistry Chemical Physics 16 (2014) 22754-22761. [doi]
S.Q. Wu*, C.Z. Wang, Z.Z. Zhu, K.M. Ho
Understanding the role of silicon oxide shell in oxide-assisted SiNWs growth
Materials Chemistry and Physics 148 (2014) 1145-1148. [doi]
Xiang-Ming Zeng, Rao Huang, Gui-Fang Shao, Yu-Hua Wen*, Shi-Gang Sun
High-index-faceted platinum nanoparticles: Insights into structural, thermal stabilities, and shape evolution from atomistic simulations
Journal of Materials Chemistry A 2 (2014) 11480-11489. [doi]
Neng-Fei Yu, Na Tian, Zhi-You Zhou, Long Huang, Jing Xiao, Yu-Hua Wen, Shi-Gang Sun*
Electrochemical synthesis of tetrahexahedral rhodium nanocrystals with extraordinarily high surface energy and high electrocatalytic activity
Angewandte Chemie International Edition 53 (2014) 5097-5101. [doi]
Yang Zhang*, Dang-Qi Fang, Sheng-Li Zhang, Yu-Hua Wen*, Zi-Zhong Zhu
Structures and electronic properties of oxidized graphene from first-principle study
Europhysics Letters 105 (2014) 37005. [doi]
S. Yu, P. Zhang, S.Q. Wu*, A.Y. Li, Z.Z. Zhu*, Y. Yang
Understanding the structural and electronic properties of the Cathode Material NaFeF3 in a Na-ion Battery
Journal of Solid State Electrochemistry 18 (2014) 2071-2075. [doi]
X.D. Li, S.Q. Wu, S. Zhou, Z.Z. Zhu*
Structural and electronic properties of germanene MoS2 monolayer and silicene/MoS2 monolayer superlattices
Nanoscale Research Letters 9 (2014) 110. [doi]
Rao Huang, Yu-Hua Wen*, Gui-Fang Shao, Zi-Zhong Zhu, Shi-Gang Sun
Single-crystalline and multiple-twinned gold nanoparticles: an atomistic perspective on structural and thermal stabilities
RSC Advances 4 (2014) 7528-7537. [doi]
Yu-Hua Wen*, Rao Huang, Xiang-Ming Zeng, Gui-Fang Shao, Shi-Gang Sun
Tetrahexahedral Pt-Pd alloy nanocatalysts with high-index facets: an atomistic perspective on thermodynamic and shape stabilities
Journal of Materials Chemistry A 2 (2014), 1375-1382. [doi]
S.Q. Wu, M. Ji, C.Z. Wang*, M.C. Nguyen, X Zhao, K. Umemoto, R.M. Wentzcovitch, K.M. Ho*
An adaptive genetic algorithm for crystal structure prediction
Journal of Physics: Condensed Matter 26 (2014) 035402. [doi]
S. Yu, X.D. Li, S.Q. Wu*, Y.H. Wen, S. Zhou, Z.Z. Zhu*
Novel Electronic Structures of Superlattice Composed of Graphene and Silicene
Materials Research Bulletin 50 (2014) 268-272. [doi]
P. Zhang, Y. Zheng, S. Yu, S.Q. Wu*, Z.Z. Zhu*, Y. Yang
Hybrid density functional investigations of Li2MSiO4 (M = Mn, Fe and Co) cathode materials
Computational Materials Science 83 (2014) 45-50. [doi]
T.H. Gao, S.Q. Wu, P. Zhang, Z.Z. Zhu
Structural and electronic properties of hydrogenated bilayer boron nitride
Acta Physica Sinica 63 (2014) 016801. [doi]
Rao Huang, Yun Du, Ailing Ji, Zexian Cao
Time-resolved photoluminescence from Si-in-SiNx/Si-in-SiC quantum well-dot structures
Optical Materials 35 (2013) 2414-2417. [doi]
Q.-H. Wu, S.Q. Wu, C.I. Pakes
Impact of surface dipole on resonant electron injection in scanning tunnelling spectroscopy
Chinese Journal of Chemical Physics 26 (2013) 393-397. [doi]
P. Zhang, Y. Zheng, S. Yu, S.Q. Wu*, Y.H. Wen, Z.Z. Zhu*, Y. Yang
Insights into Electrochemical Performance of Li2FeSiO4 from First-Principles Calculations
Electrochimica Acta 111 (2013) 172-178. [doi]
X.D. Li, S. Yu, S.Q. Wu*, Y.H. Wen, S. Zhou, Z.Z. Zhu*
Structural and Electronic Properties of Superlattice Composed of Graphene and Monolayer MoS2
Journal of Physical Chemistry C 117 (2013) 15347-15353. [doi]
W. Zhang, P.N. Duchesne, Z.L. Gong, S.Q. Wu, L. Ma, Z. Jiang, S. Zhang, P. Zhang, J.X. Mi, Y. Yang
In Situ Electrochemical XAFS Studies on an Iron Fluoride High-Capacity Cathode Material for Rechargeable Lithium Batteries
Journal of Physical Chemistry C 117 (2013) 11498-11505. [doi]
D.P. Lv, J.Y. Bai, P. Zhang, S.Q. Wu, Y.X. Li, W. Wen, Z. Jiang, J.X. Mi, Z.Z. Zhu, Y. Yang
Understanding the High Capacity of Li2FeSiO4: In Situ XRD/XANES Study Combined with First-Principles Calculations
Chemistry of Materials 25 (2013) 2014-2020. [doi]
Y. Zheng, P. Zhang, S.Q. Wu*, Y.H. Wen, Z.Z. Zhu*, Y. Yang
First-principles investigations on the Na2MnPO4F as a new cathode material for Na-ion batteries
Journal of The Electrochemical Society 160 (2013) A927-A932. [doi]
Rao Huang, Yu-Hua Wen*, Gui-Fang Shao, Zi-Zhong Zhu, Shi-Gang Sun
Thermal Stability and Shape Evolution of Tetrahexahedral Au-Pd Core-Shell Nanoparticles with High-Index Facets
Journal of Physical Chemistry C, 117 (2013) 6896-6903. [doi]
P. Zhang, X.D. Li, S. Yu, S.Q. Wu*, Z.Z. Zhu*, Y. Yang
Effects of Na Substitution on Li Ion Migration in Li2CoSiO4 Cathode Material
Journal of The Electrochemical Society 160 (2013) A658-A661. [doi]
C.H. Hu, P. Zhang, H.Y. Liu, Y. Zhang, S.Q. Wu*, Y. Yang, Z.Z. Zhu*
Structural Stability, Electronic and Magnetic Properties of Fluorinated Bilayer Graphene
Journal of Physical Chemistry C 117 (2013) 3572-3579. [doi]
Y. Zheng, R.F. Li, S.Q. Wu*, Y. Yang, Z.Z. Zhu*
First-principles investigation on the lithium ion insertion/extraction in trirutile LixFeF3
Electrochemistry 81 (2013) 12-15. [doi]
Rao Huang, Yu-Hua Wen*, Gui-Fang Shao, Shi-Gang Sun
Insight into the Melting Behavior of Au-Pt Core-Shell Nanoparticles from Atomistic Simulations
Journal of Physical Chemistry C, 117 (2013) 4278-4286. [doi]
W.W. Xu, J.J. Han, Z.W. Wang, C.P. Wang, Y.H. Wen, X.J. Liu*, Z.Z. Zhu*
Thermodynamic, structural and elastic properties of Co3X (X=Ti, Ta, W, V, Al) compounds from first-principles calculations
Intermetallics, 32 (2013) 303-311. [doi]
H.Y. Liu, Z.F. Hou, C.H. Hu, Y. Yang, Z.Z. Zhu*
Electronic and Magnetic Properties of Fluorinated Graphene with Different Coverage of Fluorine
Journal of Physical Chemistry C 116 (2012) 18193-18201. [doi]
T.H. Gao, H.Y. Liu, P. Zhang, S.Q. Wu, Y. Yang, Z.Z. Zhu*
Structural and electronic properties of Al-doped spinel LiMn2O4
Acta Physica Sinica 61 (2012) 18730. [doi]
C. H. Hu, Y. Zhang, H.Y. Liu, S.Q. Wu*, Y. Yang, Z.Z. Zhu*
Tunable band gap in half-fluorinated bilayer graphene under biaxial strains
Computational Materials Science 65 (2012) 165-169. [doi]
Y. Zheng, P. Zhang, S.Q. Wu, Y.H. Wen, Z.Z. Zhu*, Y. Yang
First-principles studies on the structural and electronic properties of Li-ion battery cathode material CuF2
Solid State Communications 152 (2012) 1703-1706. [doi]
Ai-Yu Li, Xiao-Dan Li, Qiu-Bao Lin, Shun-Qing Wu, Zi-Zhong Zhu*
Half-metallic ferromagnetism in Ag-doped ZnO: An ab initio study
Solid State Sciences 14 (2012) 769-772. [doi]
Rao Huang, Yu-Hua Wen*, Zi-Zhong Zhu, Shi-Gang Sun
Two-Stage Melting in Core-Shell Nanoparticles: An Atomic-Scale Perspective
Journal of Physical Chemistry C 116 (2012) 11837-11841. [doi]
P. Zhang, C.H. Hu, S.Q. Wu*, Z.Z. Zhu*, Y. Yang
Structural properties and energetics of Li2FeSiO4 polymorphs and their delithiated products from first-principles
Physical Chemistry Chemical Physics 14 (2012) 7346-7351. [doi]
P. Zhang, X.D. Li, C.H. Hu, S.Q. Wu*, Z.Z. Zhu*
First-principles studies of the hydrogenation effects in silicene sheets
Physics Letters A 376 (2012) 1230-1233. [doi]
Rao Huang, Yu-Hua Wen*, Zi-Zhong Zhu, Shi-Gang Sun
Pt-Pd bimetallic catalysts: structural and thermal stabilities of core-shell and alloyed nanoparticles
Journal of Physical Chemistry C 116 (2012) 8664-8671. [doi]
Yu-Hua Wen*, Rao Huang, Cheng Li, Zi-Zhong Zhu, Shi-Gang Sun
Enhanced thermal stability of Au@Pt nanoparticles by tuning shell thickness: insights from atomistic simulations
Journal of Materials Chemistry 22 (2012) 7380-7386. [doi]
Yu-Hua Wen*, Rao Huang, Zi-Zhong Zhu, Quan Wang
Mechanical properties of platinum nanowires: an atomistic investigation on single-crystalline and twinned structures
Computational Materials Science 55 (2012) 205-210. [doi]
Rao Huang, Yu-Hua Wen*, Zi-Zhong Zhu, Shi-Gang Sun
Thermal stability of platinum nanowires: a comparison study between single-crystalline and twinned structures.
Journal of Materials Chemistry 21 (2011) 18998-19004. [doi]
A.Y. Li, Y. Zheng, S.Q. Wu, Y.H. Wen, Z.Z. Zhu*
Magnetism of Mg atomic chains on the NaCl(100) surface
Solid State Communications 151 (2011) 1912-1915. [doi]
J.H. Zhang, C.Z. Wang, Z.Z. Zhu, V.V. Dobrovitski
Vibrational modes and lattice distortion of a nitrogen-vacancy center in diamond from first-principles calculations
Physical Review B 84 (2011) 035211. [doi]
C.H. Hu, Y. Zheng, Y. Zhang, S.Q. Wu*, Y.H. Wen, Z.Z. Zhu*
Electronic and magnetic properties of silicon adsorption on graphene
Solid State Communications 151 (2011) 1128-1130. [doi]
J.H. Zhang, C.Z. Wang, Z.Z. Zhu, V.V. Dobrovitski
Vibrational modes and lattice distortion of a nitrogen-vacancy center in diamond from first-principles calculations
Physical Review B 84 (2011) 035211. [doi]
Rao Huang, Yu-Hua Wen*, Zi-Zhong Zhu, Shi-Gang Sun
Structure and stability of platinum nanocrystals: from low-index to high-index facets
Journal of Materials Chemistry 21 (2011) 11578-11584. [doi]
D.P. Lv, W. Wen, X.K. Huang, J.Y. Bai, J.X. Mi, S.Q. Wu, Y. Yang*
Novel Li2FeSiO4/C Composite: Synthesis, Characterization and High Storage Capacity
Journal of Materials Chemistry 21 (2011) 9506. [doi]
Yang Zhang, Chun-Hua Hu, Yu-Hua Wen*, Shun-Qing Wu, Zi-Zhong Zhu*
Strain-tunable band gap of hydrogenated bilayer graphene
New Journal of Physics 13 (2011) 063047. [doi]
S.Q. Wu, Yinghui Zhou, Qi-Hui Wu, C.I. Pakes, Zi-Zhong Zhu
Adsorption of selenium atoms at the Si(111)-7×7 surface: A combination of scanning tunnelling microscopy and density functional theory studies
Chemical Physics 382 (2011) 41-46. [doi]
S.Q. Wu, K. Umemoto, M. Ji, C.Z. Wang, K.M. Ho, R.M. Wentzcovitch
Identication of post-pyrite phase transitions in SiO2 by genetic algorithm
Physical Review B 83 (2011) 184102. [doi]
Yu-Hua Wen*, Yang Zhang, Shun-Qing Wu, Zi-Zhong Zhu
Size-dependent elastic properties of single-walled ZnO nanotubes: A first-principles study
Journal of Applied Physics 109 (2011) 084325. [doi]
Liang Wu, Yang Zhang, Yu-Hua Wen*, Zi-Zhong Zhu, Shi-Gang Sun
Molecular dynamics investigation of structural evolution of fcc Fe nanoparticles under heating process
Chemical Physics Letters 502 (2011) 207-210. [doi]
C.H. Hu, S.Q. Wu*, Y.H. Wen, Y. Yang, Z.Z. Zhu*
Structural design and two-dimensional conductivity of sheet-tube frameworks
Journal of Physical Chemistry C 114 (2010) 19673-19677. [doi]
R.F. Li, S.Q. Wu*, Y. Yang, Z.Z. Zhu*
Structural and Electronic Properties of Li-Ion Battery Cathode Material FeF3
Journal of Physical Chemistry C 114 (2010) 16813-16817. [doi]
Yang Zhang, Yu-Hua Wen*, Zi-Zhong Zhu, Shi-Gang Sun*
Structure and stability of Fe nanocrystals: An atomistic study
Journal of Physical Chemistry C 114 (2010) 18841-18846. [doi]
(Highlighted by Journal of Physical Chemistry C)
S.Q. Wu*, C.Z. Wang, S. G. Hao, Z.Z. Zhu, K.M. Ho
Energetics of local clusters in Cu64.5Zr35.5 metallic liquid and glass
Applied Physics Letters 97 (2010) 021901 [doi]
H.Y. Liu, C.H. Hu, S.Q. Wu, Z.Z. Zhu*
Ab initio study on the structural and electronic properties of Li3GaP2 compared with Li3GaN2
Solid State Sciences 12 (2010) 1080-1083 [doi]
Yang Zhang, Shun-Qing Wu, Yu-Hua Wen*, Zi-Zhong Zhu*
Surface-passivation-induced metallic and magnetic properties of ZnO graphitic sheet
Applied Physics Letters 96 (2010) 223113 [doi]
Yu-Hua Wen*, Quan Wang*, Kim Meow Liew, Zi-Zhong Zhu
Compressive mechanical behavior of Au nanowires
Physics Letters A 374 (2010) 2949-2952 [doi]
Yang Zhang, Yu-Hua Wen*, Jin-Cheng Zheng, Zi-Zhong Zhu*
Strain-induced structural and direct-to-indirect band gap transition in ZnO nanotubes
Physics Letters A 374 (2010) 2846-2849 [doi]
Yu-Hua Wen*, Yang Zhang, Quan Wang*, Jin-Cheng Zheng, Zi-Zhong Zhu
Orientation-dependent mechanical properties of Au nanowires under uniaxial loading
Computational Materials Science 48 (2010) 513-519 [doi]
Jian-Hua Zhang, Yang Zhang, Yu-Hua Wen, Zi-Zhong Zhu*
Comparative study of Cu13 and Co13 clusters deposition and diffusion on the Cu(001) surface
Computational Materials Science 48 (2010) 250-257 [doi]
C.H. Hu, Y. Yang, Z.Z. Zhu*
Structural stability and electronic properties of LiNiN
Solid State Communications 150 (2010) 669-674 [doi]
S.Q. Wu, C.Z. Wang*, Z.Z. Zhu, K.M. Ho
Structural and dynamical heterogeneity in molten Si-rich oxides
Applied Physics Letters 96 (2010) 043121 [doi]
[Highlighted at Virtual Journal of Nanoscale Science & Technology, February 15, 2010 Volume 21, Issue 7]
Jun Kang, Yang Zhang, Yu-Hua Wen*, Jin-Cheng Zheng, Zi-Zhong Zhu*
First-principles study on the structural and electronic properties of ultrathin ZnO nanofilms
Physics Letters A 374 (2010) 1054-1058 [doi]
Yu-Hua Wen, Yang Zhang, Jin-Cheng Zheng, Zi-Zhong Zhu, Shi-Gang Sun
Orientation-Dependent Structural Transition and Melting of Au Nanowires
Journal of Physical Chemistry C 113 (2009) 20611-20617 [doi]
Q.B. Lin, A.Y. Li, Y.H. Wen, Z.Z. Zhu
Magnetism of a free-standing W monoatomic sheet
Solid State Sciences 11 (2009) 2142-2148 [doi]
C.H. Hu, Y. Yang, Z.Z. Zhu
Structural and electronic properties of lithium ion battery anode material LiMN (M = Ni, Co, Cu)
Solid State Sciences 11 (2009) 1898-1902 [doi]
Yu-Hua Wen, Yang Zhang, Zi-Zhong Zhu, Shi-Gang Sun
Surface energetic and bonding characteristics of tetrahexahedral platinum nanocrystals enclosed by high-index facets
Chinese Phys. B 18 (2009) 4955-4959 [doi]
Yang Zhang, Yu-Hua Wen, Jin-Cheng Zheng, Zi-Zhong Zhu
Energetic and structural evolution of gold nanowire under heating process: A molecular dynamics study
Physics Letters A 373 (2009) 3454-3458 [doi]
S.Q. Wu, Z.F. Hou, Z.Z. Zhu
First-principles study on the structural, elastic, and electronic properties of γ-LiAlO2
Computational Materials Science 46 (2009) 221-224 [doi]
S.Q. Wu, Z.Z. Zhu, Y. Yang, Z.F. Hou
Effects of Na-substitution on the structural and electronic properties of Li2CoSiO4 cathode material
Transactions of Nonferrous Metals Society of China 19 (2009) 182-186 [doi]
Zi-Zhong Zhu, Jin-Cheng Zheng, Guang-Yu Guo
Possible ferromagnetism in s- and sp-electron element nanowires
Chemical Physics Letters 472 (2009) 99-103 [doi]
Yang Zhang, Yu-Hua Wen, Jin-Cheng Zheng, Zi-Zhong Zhu
Direct to indirect band gap transition in ultrathin ZnO nanowires under uniaxial compression
Applied Physics Letters 94 (2009) 113114 [doi]
Yu-hua Wen, Hui Fang; Zi-zhong Zhu, Shi-gang Sun
A molecular dynamics study of shape transformation and melting of tetrahexahedral platinum nanoparticle
Chemical Physics Letters 471 (2009) 295-299 [doi]
S.Q. Wu, Z.Z. Zhu, Y. Yang, Z.F. Hou
Structural stabilities, electronic structures and lithium deintercalation in LixMSiO4 (M = Mn, Fe, Co, Ni): A GGA and GGA+U study
Computational Materials Science 44 (2009) 1243-1251 [doi]
S.Q. Wu, Z.F. Hou, Z.Z. Zhu
Elastic properties and electronic structures of CdCNi3, a comparative study with MgCNi3
Solid State Sciences 11 (2009) 251-258 [doi]
Xiao-Chun Wang, Jian-Hua Zhang, Yu-Hua Wen, Zi-Zhong Zhu
Structural Stabilities of Ordered Arrays of Nb4 Clusters on NaCl(100) Surface
Chinese Physics Letters 26 (2009) 016802 [doi]
Yu-hua Wen, Hui Fang, Zi-zhong Zhu, Shi-gang Sun
Molecular dynamics investigation of shape effects on thermal characteristics of platinum nanoparticles
Physics Letters A 373 (2009) 272-276 [doi]
S.Q. Wu, Z.F. Hou, Z.Z. Zhu
Electronic structure and magnetic state of InCNi3
Physica B 403 (2008) 4232-4235 [doi]
S.Q. Wu, N.L. Cai, Z.Z. Zhu, Y. Yang
Ab initio study on Li deintercalation in ternary lithium nitridocuprate Li2.5Cu0.5N
Electrochimica Acta 53 (2008) 7915-7920 [doi]
J.M. Zheng, Z.R. Zhang, X.B. Wu, Z.X. Dong, Z.Z. Zhu, Y. Yang
The effects of AlF3 coating on the performance of Li[Li0.2Mn0.54Ni0.13Co0.13]O2 positive electrode material for lithium-ion battery
Journal of the Electrochemical Society 155 (2008) A775-A782 [doi]
Shan-Shan Liu, Yu-Hua Wen, Zi-Zhong Zhu
The elastic properties and energy characteristics of Au nanowires: an atomistic simulation study
Chinese Physics B 17 (2008) 2621-2626 [doi]
Yu-Hua Wen, Shun-Qing Wu, Jian-Hua Zhang, Zi-Zhong Zhu
The elastic behavior in Ni monocrystal: Nonlinear effects
Solid State Communications 146 (2008) 253-257 [doi]
Yu-Hua Wen, Zi-Zhong Zhu, Ru-Zeng Zhu
Molecular dynamics study of the mechanical behavior of nickel nanowire: Strain rate effects
Computational Materials Science 41 (2008) 553-560 [doi]
Yuhua Wen, Yang Zhang, Zizhong Zhu
Size-dependent effects on equilibrium stress and strain in nickel nanowires
Physical Review B 76 (2007) 125423 [doi]
S.Q. Wu, Z.F. Hou, Z.Z. Zhu
Ab initio study on the structural and elastic properties of MAlSi (M = Ca, Sr, and Ba)
Solid State Communications 143 (2007) 425-428 [doi]
S.Q. Wu, J.H. Zhang, Z.Z. Zhu, Y. Yang
Structural and electronic properties of the Li-ion battery cathode material LixCoSiO4
Current Applied Physics 7 (2007) 611-616 [doi]
Xiaochun Wang, Zizhong Zhu
Ordered arrays of identical Nb4 clusters on the GaN(0001) surface studied with first-principles calculations
Physical Review B 76 (2007) 245323 [doi]
Xiaochun Wang, Zizhong Zhu
Structural stabilities of ordered Nb4 clusters on the Cu(111) and Cu(100) surfaces
Chinese Physics Letters 24 (2007) 172-175 [doi]
S.Q. Wu, G.Z. Chen, Z.Z. Zhu
Structural stabilities and electronic structures of Ga atomic chains
Chinese Journal of Chemical Physics 19 (2006) 219-222 [doi]
Xiaochun Wang, Qiubao Lin, Renquan Li, Zizhong Zhu
First-principles calculations for the structural stabilities of ordered Nb4 clusters on the Cu(111) surface
Physical Review B 73 (2006) 245404 [doi]
Ai-Yu Li, Hui-Ying Liu, Zi-Zhong, Mei-Chun Huang, Yong Yang
Formation energies of the lithium intercalations in MoS2
Journal of Materials Science & Technology 22 (2006) 40-44
Ai-Yu Li, Xiao-Chun Wang, Yu-Hua Wen, Zi-Zhong Zhu
TiNi Monatomic Chains Stabilized by Alloying: a First-Principles Study
Chinese Physics Letters 23 (2006) 182-185 [doi]