2020
- Lu Cheng*, Chen Changfeng*
“Structure-strength of distinct MoN phases from first-principles calculations”
Phys. Rev. Mater. 2020, 4, 044002 - Lu Cheng*, Chen Changfeng*
“Indentation-strain stiffening in tungsten nitrides: Mechanisms and implications”
Phys. Rev. Mater. 2020, 4, 043402 - Donghe Wei, Mengxue Ren, Lu Cheng*, Jie Bi*, George Maroulis*
“A quasi-plane IrB18− cluster with high stability”
Phys. Chem. Chem. Phys. 2020, 22, 5942-5948 - Sun Weiguo, Kuang Xiaoyu, Liang Hao, Xia Xinxin, Zhang Zhengang,Lu Cheng*, Hermann Andreas*
“Mechanical properties of tantalum carbide from high-pressure/high-temperature synthesis and first-principles calculations”
Phys. Chem. Chem. Phys. 2020, 22, 5018-5023 - Shi Hongxiao, Kuang Xiaoyu*,Lu Cheng*
“LiB13: A New Member of Tetrahedral-Typed B13 Ligand Half-Surround Cluster”
Sci. Rep. 2020, 10, 1642 - Chen Bole, Sun Weiguo, Kuang Xiaoyu*, Gutsev Gennady L.*,Lu Cheng*
“Modification of Geometric and Electronic Structures of Iron Clusters by Nitrogen: Fe8- vs Fe8N-”
J. Phys. Chem. C 2020, 124, 3867-3872 - Ju Meng, Xiao Yang, Sun Weiguo,Lu Cheng*, Yeung Yau-yuen*
“In-Depth Determination of the Microstructure and Energy Transition Mechanism for Nd3+-Doped Yttrium Oxide Laser Crystals”
J. Phys. Chem. C 2020, 124, 2113-2119 - Zhang Zhengang, Liang Hao, Chen Haihua*, Wang Juwei, Peng Fang,Lu Cheng*
“Exploring Physical Properties of Tantalum Carbide at High Pressure and Temperature”
Inorg. Chem. 2020, 59, 1848-1852 (cover story)
2019
- Hao Liang, Fang Peng*, Shixue Guan, Lijie Tan, Haihua Chen, Li Lei, Duanwei He,Lu Cheng*
"Abnormal Physical Behaviors of Hafnium Diboride under High Pressure"
Appl. Phys. Lett. 2019, 115, 231903 - Xiao Tang, Weiguo Sun, Yuantong Gu,Lu Cheng*, Liangzhi Kou*, and Changfeng Chen*
"CoB6 monolayer: A robust two-dimensional ferromagnet"
Phys. Rev. B 2019, 99, 045445 - Meng Ju, Yang Xiao, MingMin Zhong, Weiguo Sun , Xinxin Xia, Yau-yuen Yeung* and Lu Cheng*
"New Theoretical Insights into the Crystal-Field Splitting and Transition Mechanism for Nd3+-Doped Y3Al5O12"
ACS Appl. Mater. Interfaces 2019, 11, 10745-10750 - Ju Meng, Zhong Mingmin,Lu Cheng*, Yeung Yau-yuen*
"Deciphering the microstructure and energy level splitting of Tm3+-doped Yttrium aluminum garnet"
Inorg. Chem. 2019, 58, 1058-1066 - Siyu Jin, Bole Chen, Xiaoyu Kuang*,Lu Cheng*, Weiguo Sun, Xinxin Xia, and Gennady L. Gutsev*
"Structural and Electronic Properties of Medium-Sized Aluminum-Doped Boron Clusters AlBn and Their Anions"
J. Phys. Chem. C 2019, 123, 6276-6283 - Xinxin Xia, Zeng-Guang Zhang, Hong-Guang Xu, Xiling Xu, Xiaoyu Kuang*,Lu Cheng*, and Weijun Zheng*
"Geometric structures and electronic properties of AlnV0/– (n = 5–14) clusters: Photoelectron spectroscopy and theoretical calculations"
J. Phys. Chem. C 2019, 123, 1931–1938 - Mengxue Ren, Siyu Jin, Donghe Wei, Yuanyuan Jin, Yonghong Tian,Lu Cheng* and Gennady L. Gutsev*
"NbB12-: a new member of half-sandwich type doped boron clusters with high stability"
Phys. Chem. Chem. Phys. 2019, 21, 21746-21752 - Yonghong Tian, Donghe Wei, Yuan Yuan Jin, Jorge Barroso, Lu Cheng* and Gabriel Merino*
"Exhaustive exploration of MgBn (n = 10-20) clusters and their anions"
Phys. Chem. Chem. Phys. 2019, 21, 6935-6941 - Xiao Tang, Weiguo Sun,Lu Cheng*, Liangzhi Kou* and Changfeng Chen*
"Atomically thin NiB6 monolayer: a robust Dirac material"
Phys. Chem. Chem. Phys. 2019, 21, 617-622 - Li-Ping Ding, Peng Shao∗, Lin-Tai Yang, Wei Guo Sun, Fang-Hui Zhang,Lu Cheng*
"Micromechanism study on electronic and magnetic properties of silicene regulated by oxygen"
J. Mater. Sci. Technol. 2019, 35, 1803-1808 - Siyu Jin, Bole Chen, Xiaoyu Kuang*,Lu Cheng*, and Gennady L. Gutsev*,
"Structural evolution and electronic properties of medium-sized boron clusters doped with scandium"
J. Phys.: Condens. Matter 2019, 31, 485302 - Kong Panlong, Wang Jingjing, Jin Yuanyuan, Zhang Chuanzhao,Lu Cheng*, Tian Yonghong, Chen Haihua
“Exploration of high-pressure structural transition and electronic properties of BaFe2S3”
J. Phys.: Condens. Matter 2019, 31, 115401
2018
- Cheng Lu*, Maximilian Amsler*, and Changfeng Chen*
“Unraveling the structure and bonding evolution of the newly discovered iron oxide FeO2”
Phys. Rev. B 2018, 98, 054102 - Cheng Lu* and Changfeng Chen*
“High-pressure evolution of crystal bonding structures and properties of FeOOH”
J. Phys. Chem. Lett. 2018, 9, 2181-2185 - Zhang Jurong, Lv Jian, Li Hefei, Feng Xiaolei, Lu Cheng, Redfern Simon A. T., Liu Hanyu*, Chen Changfeng*, Ma Yanming*
“Rare helium-bearing compound FeO2He stabilized at deep-earth conditions”
Phys. Rev. Lett. 2018, 121, 255703
- Bo-Le Chen, Weiguo Sun, Xiao-Yu Kuang*,Lu Cheng*, Xinxin Xia, Hong-Xiao Shi and Gennady L. Gutsev*
“Insights into the effects produced by doping of medium-sized boron clusters with Ruthenium”
Phys. Chem. Chem. Phys. 2018, 20, 30376-30383 - Weiguo Sun, Xinxin Xia,Lu Cheng*, Xiaoyu Kuang*, and Andreas Hermann*,
“Probing the structural and electronic properties of zirconium doped boron clusters: Zr distorted B12 ligand framework”
Phys. Chem. Chem. Phys. 2018, 20, 23740-23746 - Li-Ping Ding*, Peng Shao*, Fang-Hui Zhang,Lu Cheng*, and Xiao-Fen Huang
“Prediction of molybdenum nitride from first-principle calculations: crystal structures, electronic properties, and hardness”
J. Phys. Chem. C 2018, 122, 21039-21046 - Peifang Li, Xindi Du, Jing Jing Wang,Lu Cheng*, and Haihua Chen*
“Probing the structural evolution and stabilities of medium-sized MoBn0/– clusters”
J. Phys. Chem. C 2018, 122, 20000-20005 - Bo Le Chen, Wei Guo Sun, Xiao Yu Kuang*,Lu Cheng*, Xin Xin Xia, Hong Xiao Shi, and George Maroulis*
“Structural stability and evolution of medium-sized tantalum-doped boron clusters: A half-sandwich-structured TaB12– cluster”
Inorg. Chem. 2018, 57, 343-350 - Li Huan Zhang, Xin Xin Xia, Wei Guo Sun,Lu Cheng*, Xiao Yu Kuang*, Bo Le Chen & George Maroulis*
“Probing the structural and electronic properties of dirhenium halide clusters: A density functional theory study”
Sci. Rep. 2018, 8, 6702
- Guo Shihui, Wang Jiemin, Du He,Lu Cheng*, Zhang Chuanzhao, Lu Zhiwen*
“Structural and electronic properties of MnSi under high pressure: A first-principles calculation”
Comput. Mater. Sci 2018, 142, 285-289
2017
- Cheng Lu, Quan Li, Yanming Ma, and Changfeng Chen
“Extraordinary indentation strain stiffening produces superhard tungsten nitrides”
Phys. Rev. Lett. 2017, 119, 115503
- Zhang Chuan-Zhao, Sun Guoliang, Wang Jing-Jing,Lu Cheng*, Jin Yuan-Yuan, Kuang Xiao-Yu*, Hermann Andreas*
“Prediction of novel high-pressure structures of magnesium niobium dihydride”
ACS Appl. Mater. Interfaces 2017, 9, 26169-26176 - Feiyang Chen, Ju Meng, Gennady L. Gutsev, Kuang Xiao-Yu*,Lu Cheng*, Yeung Yauyuen*
“Structure and luminescence properties of a Nd3+ doped Bi4Ge3O12 scintillation crystal: new insights from a comprehensive study”
J. Mater. Chem. C 2017, 5, 3079-3087 - Ju Meng, Sun Guoliang, Kuang Xiao-Yu*,Lu Cheng*, Zhu Yong-Sheng, Yeung Yauyuen
“Theoretical investigation of the electronic structure and luminescence properties for NdxY1-xAl3(BO3)4 nonlinear laser crystal”
J. Mater. Chem. C 2017, 5, 7174-7181 - Sun Wei-Guo, Wang Jing-Jing,Lu Cheng*, Xia Xin-Xin, Kuang Xiao-Yu*, Hermann Andreas*
“Evolution of the structural and electronic properties of medium-sized sodium clusters: A honeycomb-like Na20 cluster”
Inorg. Chem. 2017, 56, 1241-1248
- Ding Li-Ping, Shao Peng,Lu Cheng*, Zhang Fang-Hui, Liu Yun, Mu Qiang
“Prediction of the iron-based polynuclear magnetic superhalogens with pseudohalogen CN as ligands”
Inorg. Chem. 2017, 56, 7928-7935 - Lu Cheng*, Wang Jingjing, Ping Wang, Xinxin Xia, Jin Yuanyuan, Peifang Li, Gang Bao
“New insight into the structural evolution of PbTiO3: an unbiased structure search”
Phys. Chem. Chem. Phys. 2017, 19, 1420-1424 - Wang Jing-Jing, Sun, Guoliang, Kong, Panlong, Sun, Weiguo,Lu Cheng*, Peng, Feng, Kuang Xiao-Yu
“Novel structural phases and the electrical properties of Si3B under high pressure ”
Phys. Chem. Chem. Phys. 2017, 19, 16206-16212
- Shao Peng, Chen Bo-Le, Li Ping Ding, Dao-Bin Luo,Lu Cheng*, Kuang Xiaoyu
“Prediction of hypervalent molecules: investigation on MnC (M = Li, Na, K, Rb and Cs; n=1-8) clusters”
Phys. Chem. Chem. Phys. 2017, 19, 25289-25297 - Hong-Xiao Shi, Weiguo Sun, Xiaoyu Kuang*,Lu Cheng*, Xin Xin Xia, Bole Chen, and Andreas Hermann*
“Probing the interactions of O2 with small gold cluster AunQ (n = 2-10, Q = 0, -1): A neutral chemisorbed complex Au5O2 cluster predicted”
J. Phys. Chem. C 2017, 121, 24886–24893 - Ding Li Ping, Shao Peng,Lu Cheng*, Zhang Fang Hui, Wang Li Ya
“Iron-based magnetic superhalogens with pseudohalogens as ligands: An unbiased structure search”
Sci. Rep. 2017, 7, 45149 - Li Peifang, Mei Tingting, Lv Linxia,Lu Cheng*, Wang Weihua, Bao Gang, Gutsev Gennady L
“Structure and electronic properties of neutral and negatively charged RhBn clusters (n = 3-10): A density functional theory study”
J. Phys. Chem. A 2017, 121, 6510-6516 - Li Peifang, Guoliang Sun, Jianping Bai, Wang Weihua, Gang Bao,Lu Cheng*
“A detailed investigation into the geometric and electronic structures of CoBnQ (n = 2–10, Q = 0, -1) clusters”
New J. Chem. 2017, 41, 11208-11214
2016
- Ju Meng†, Lu Cheng†, Yeung Yauyuen, Kuang Xiao-Yu*, Wang Jing-Jing, Zhu Yong-Sheng
“Structural evolutions and crystal field characterizations of Tm-Doped YAlO3: New theoretical insights”
ACS Appl. Mater. Interfaces 2016, 8, 30422-30429 - Meng Ju, Xiaoyu Kuang*,Lu Cheng*, Hui Li, Jingjing Wang, Chuanzhao Zhang, Yongsheng Zhu and Yauyuen Yeung*
“Determination of the microstructure, energy levels and magnetic dipole transition mechanism for Tm3+ doped Yttrium aluminum borate”
J. Mater. Chem. C 2016, 4, 1988-1995 - Li-Ping Ding, Peng Shao, Zhang Fang-Hui,Lu Cheng*, Ding Lei, Ning Shu Ya, Huang Xiao Fen
“Crystal structures, stabilities, electronic properties, and hardness of MoB2: First-principles calculations”
Inorg. Chem. 2016, 55, 7033-7040 - Yuanyuan Jin, Yonghong Tian, Xiaoyu Kuang*,Lu Cheng*, José Luis Cabellos, Sukanta Mondal, and Gabriel Merino*
“Structural and electronic properties of ruthenium-doped germanium clusters”
J. Phys. Chem. C 2016, 120, 8399-8404 - Xia Xinxin, Hermann Andreas, Kuang Xiaoyu*, Jin Yuan-Yuan,Lu Cheng*, Xing Xiao Dong
“Study of the structural and electronic properties of neutral and charged niobium-doped silicon NbSinQ (n = 2-20; Q = 0, ±1) clusters: Niobium encapsulated in silicon cages”
J. Phys. Chem. C 2016, 120, 677-684 - Xiaodong Xing, XiaoYu Kuang*, Andreas Hermann, Meng Ju,Lu Cheng*, Yuanyuan Jin, Xinxin Xia, and Maroulis George*
“Insights into the geometries, electronic and magnetic properties of neutral and charged palladium clusters”
Sci. Rep. 2016, 9, 19656
2015
- Zhang Chuan-Zhao, Kuang Xiaoyu*, Jin Yuan-Yuan,Lu Cheng*, Zhou Dawei, Li Peifang, Bao Gang, Hermann Andreas*
“Prediction of stable ruthenium silicides from first-principles calculations: stoichiometries, crystal structures, and physical properties”
ACS Appl. Mater. Interfaces 2015, 7, 26776–26782 - Yong Sun†, Cheng Lu†, Hao Cui, Jing Wang, Yanming Ma* and Chengxin Wang*
“Room-temperature ferromagnetism of 2H-SiC-α-Al2O3 solid solution nanowires and the physical origin”
Nanoscale, 2015, 7, 4912-4919 - Yuan-Yuan Jin, George Maroulis, Xiao-Yu Kuang*, Li-Ping Ding,Lu Cheng*, Jing-Jing Wang, Jian Lv*, Chuan-Zhao Zhang, and Meng Ju,
“Geometric structures and relative stabilities of neutral and charged sulfur clusters: SnQ (n = 3-20, Q = 0, ±1)”
Phys. Chem. Chem. Phys. 2015, 17, 13590-13597 - Zhang Shuai, Zhang Yu,Yang Xingqiang,Lu Cheng*, Li Genquan, Lu Zhiwen
“Systematic theoretical investigation of structures, stabilities, and electronic properties of rhodium-doped silicon clusters: Rh2Sinq (n=1-10; q=0, +/- 1)”
J. Mater. Sci. 2015, 50, 6180-6196 - Li Ping Ding, Fang Hui Zhang, Yong Sheng Zhu,Lu Cheng*, Xiao Yu Kuang*, Jian Lv*, and Peng Shao
“Understanding the structural transformation, stability of medium-sized neutral and charged silicon clusters from unbiased CALPSO methodology”
Sci. Rep. 2015, 5, 15951 - Yuan-Yuan Jin, Yonghong Tian, Xiaoyu Kuang*, Chuanzhao Zhang,Lu Cheng*, Jingjing Wang, Jian Lv*, Liping Ding, and Meng Ju
“Ab initio search for global minimum structures of pure and boron doped silver clusters”
J. Phys. Chem. A, 2015, 119, 6738-6745 - Jing Jing Wang, Andreas Hermann, Yu Xiao Kuang*, Yuan Yuan Jin,Lu Cheng*, Chuan Zhao Zhang, Meng Ju, Ting Meng Shi and Toshiaki Iitaka*
“Exploration of stable stoichiometries, physical properties and hardness in the Rh-Si system: A first-principles study”
RSC Adv. 2015, 5, 53497-53503 - Meng Ju, Jian Lv, Xiao-Yu Kuang*, Li-Ping Ding,Lu Cheng*, Jing-Jing Wang, Yuan-Yuan Jin and George Maroulis*
“Systematic theoretical investigation of geometries, stabilities and magnetic properties of iron oxide clusters (FeO)nμ (n = 1-8, μ = 0, ±1): Insights and perspectives”
RSC Adv. 2015, 5, 6560-6570 - Zhang Shuai, Luo Chang Geng, Li Hua Yang,Lu Cheng*, Li Gen Quan, Lu Zhiwen
“First-principle study of silicon cluster doped with rhodium: Rh2Sin(n=1-11) clusters”
Mater. Chem. Phys. 2015, 160, 227-236
2014
- Lu Cheng, Zhang Shuai, Zhang Yu, Zhou Dawei, He Chaozheng Lu Zhiwen
“Insights into structural and thermodynamic properties of the intermetallic compound in ternary Mg-Zn-Cu alloy under high pressure and high temperature”
J. Alloys Compd. 2014, 597, 119-123. - Wang Jingjing, Kuang Xiaoyu*, Jin Yuanyuan,Lu Cheng*
“Theoretical investigation on the structural phase transition, elastic properties and hardness of RhSi under high pressure”
J. Alloys Compd. 2014, 592, 42-47.
2013
- Lu Cheng, Miao Maosheng*, Ma Yanming*,
“Structural evolution of carbon dioxide under high pressure”
JACS 2013, 135, 14167 - Lu Zhi-Wen, Zhou Da-Wei, Bai Jian-Ping,Lu Cheng*, Zhong Zhi-Guo, Li Gen-Quan,
“Theoretical investigation on structural and thermodynamic properties of the intermetallic compound in Mg-Zn-Ag alloy under high pressure and high temperature”
J. Alloys Compd. 2013, 550, 406-411.
2012-2006
- Lu Cheng, Yang Xing-Qiang, Zhu Chun-Ye,
“Theoretical investigation on the structural and thermodynamic properties of FeSe at high pressure and high temperature”
Dalton Trans. 2012, 41, 9781-9788. - Lu Cheng, Kuang Xiao-Yu, Lu Zhi-Wen
“Determination of Structures, Stabilities, and Electronic Properties for Bimetallic Cesium-Doped Gold Clusters: A Density Functional Theory Study”
J. Phys. Chem. A. 2011, 115, 9273-9281. - Lu Cheng, Kuang Xiao-Yu, Wang Su-Juan
“Theoretical investigation on the high-pressure structural transition and thermodynamic properties of cadmium oxide”
EPL. 2010, 91, 16002. - Lu Cheng, Kuang Xiao-Yu, Zhu Qin-Sheng,
“Characterization of the High-Pressure Structural Transition and Thermodynamic Properties in Sodium Chloride: A Computational Investigation on the Basis of the Density Functional Theory”
J. Phys. Chem. B. 2008, 112, 13898-13905. - Cheng, Lu, Xiao-Yu Kuang, Kang-Wei Zhou,
“ ULFC method for d(4)(D-2d) ions and a study of the spin singlets contributions to zero-field splitting of Cr2+ ions in zinc sulfide crystals”
J. Phys. Chem. A. 2007 , 111 ,11110-11115. - Lu Cheng, Kuang Xiao-Yu, Tan Xiao-Ming,
“Theoretical investigation of electron paramagnetic resonance spectra and local structure distortion for Mn2+ ions in CaCO3 : Mn2+ system: A simple model for Mn2+ ions in a trigonal ligand field”
J. Phys. Chem. A. 2007 ,111, 2783-2789. - Lu Cheng, Kuang XY, Zhu QS,
“Algebraic dynamic investigation for heterotrinuclear spin cluster”
Phys. Lett. A 2006, 352,326-330