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[50]“Pressure-Induced Structural Evolution and Bandgap Optimization of Lead-Free Halide Double Perovskite (NH4)2SeBr6”，Lingrui Wang; Panpan Yao, Fei Wang; ShunfangLi, Yaping Chen, Tianyu Xia, ErjiaGuo, EJ, Kai Wang, Bo Zou, Haizhong Guo, Adv. Sci. 1902900 (2020)
[49]“Morphology/phase-dependent MoS2 nanostructures for high-efficiency electrochemicalactivity”，Liang Zhou, Tianyu Xia, Tiangqi Cao, Lingrui Wang, Yongsheng Chen, Shunfang Li, Rongming Wang, HaizhongGuo,J. Alloys. And. Compounds 818, 152909 (2020)
[48]“Phase transition of nanoscale Au atom chains on NiAl(110)”，Bei-bei Yi, Rui Pang, Xiaoyan Ren, Haizhong Guo, Yuan Shang, Xiangmei Duan, Jun-Hyung Cho*, Shunfang Li*, Physics Letters A 384, 126183 (2020)
[47]“Strain Engineering of a Defect-Free, Single-Layer MoS2 Substrate for Highly Efficient Single-Atom Catalysis of CO Oxidation”, Yandi Zhu, Ke Zhao, Jinlei Shi, Xiaoyan Ren, Xingju Zhao, Yuan Shang, Xinlian Xue, Haizhong Guo, Xiangmei Duan, Hao He*, Zhengxiao Guo and Shunfang Li*, ACS Appl. Mater & Interfaces 11, 32887−32894 (2019)
[46]“Electronic structure evolutions driven by oxygenvacancy in SrCoO3−x films”, Jiali Zhao, Yi Luo, Jia-Ou Wang, Haijie Qian, Chen Liu, Xu He, Qinghua Zhang, Heyi Huang, Bingbing Zhang, Shunfang Li, Erjia Guo, Chen Ge, Tieying Yang, Xiaolong Li, Meng He, Lin Gu, Kui-Juan Jin, Kurash Ibrahim and Haizhong Guo, Sci China Mater 62，1162–1168（2019）
[45]“Porphyrinic Silver Cluster Assembled Material for Simultaneous Capture and Photocatalysis of Mustard-Gas Simulant”, Man Cao, Rui Pang, Qian-You Wang*, Zhen Han, Zhao-Yang Wang, Xi-Yan Dong, Shun-Fang Li, Shuang-Quan Zang* and Thomas C. W. Mak. J. Am. Chem. Soc. 141, 14505−14509 (2019)
[44]“Crystallographic-orientation dependent Li ion migration and reactions inlayered MoSe2”, Xing Li, Mei Sun, Shaobo Cheng, Xiaoyan Ren, Jinhao Zang, Tingting Xu, Xianlong Wei, Shunfang Li, Qing Chen and Chongxin Shan, 2D Mater. 6, 035027 (2019)
[43]“Synergetic effects of strain engineering and substrate defects on generating highly efficient single-atom catalysts for CO oxidation”, Ke Zhao, Yandi Zhu, Jinlei Shi, Xingju Zhao, Rui Pang, Xinlian Xue, Xiaoyan Ren*, Xiangmei Duan, Z. X. Guo and Shunfang Li*, J. Mater. Chem. A, 7, 9297 (2019)
[42]“Kinetic pathways towards mass production of single crystalline stanene on topological insulator substrates”, Liying Zhang, Wei Qin, Leiqiang Li, Shunfang Li*, Ping Cui*, Yu Jia and Zhenyu Zhang, Nanoscale, 10, 18988 (2018)
[41]“Hydrogen adsorption induced nanomagnetism at the Si(111)-(7×7) surface”, Xiao-Yan Ren, Chun-Yao Niu, Seho Yi, Shunfang Li and Jun-Hyung Cho, Hydrogen adsorption induced nanomagnetism at the Si(111)-(7×7) surface. Phys. Rev. B 98, 195424 (2018)
[40]“Tuning electronic and magnetic properties of Mn-mullite oxide sub-nanoclusters via MnOn polyhedron units”, Hui Li, Kyeongjae Cho, Shunfang Li* and Weichao Wang*, Phys. Chem. Chem. Phys. 20, 16151 (2018)
[39]“A potential material for hydrogen storage: a Li decorated graphitic-CN monolayer”, Yong-Dao Chen, Song Yu, Wen-Hui Zhao, Shun-Fang Li, and Xiang-Mei Duan*, Phys. Chem. Chem. Phys. 20, 13473-13477 (2018)
[38]“A powerful Li-O2 battery based on an efficient hollow Cu2O cathode catalyst with tailored crystal plane”, Shiyu Ma, Qingchao Liu , Dongling Lei, Xiaoqing Guo, Shunfang Li, Zhongjun Li, Electrochimica Acta 260, 31-39 (2018)
[37]“Net W monolayer: A high-performance electrode material for Li-ion batteries”, Song Yu, Yong-Chao Rao, Shun-Fang Li, and Xiang-Mei Duan*, Appl. Phys. Lett. 112, 053903 (2018)
[36]“Modulation of electronic and magnetic properties of edge hydrogenated armchair phosphorene nanoribbons by transition metal adsorption”, Yong-Chao Rao, Peng Zhang, Shun-Fang Li, Xiang-Mei Duan* and Su-Huai Wei, Phys. Chem. Chem. Phys. 20, 12916 (2018)
[35]“Oxidized Magnetic Au Single Atom on Doped TiO2(110) Becomes a High Performance CO Oxidation Catalyst due to Charge Effect”, J. L. Shi, X. J. Zhao, L. Y. Zhang, X. L. Xue, Z. X. Guo, Y. F. Gao, and S. F. Li*, J. Mater. Chem. A, 5, 19316 (2017)
[34]“From single atoms to self-assembled quantum single-atomic nanowires: noble metal atoms on black phosphorene monolayers”, X. J. Zhao, Wen-Wen Shan, Hao He, Xinlian Xue, Z. X. Guo, and S. F. Li*, Phys. Chem. Chem. Phys. 19, 7864 (2017)
[33]“Unexpected Odd−Even Oscillation in the Enhanced Chemical Activities of the Run (n=2−14) Nanoclusters for H2O Splitting”, Haisheng Li, Xingju Zhao, Donghui Wei, Liben Li, and Shunfang Li*, J. Phys. Chem. C 121, 7188 (2017)
[32]“Wavelength-Tunable Ultraviolet Electroluminescence from Ga-Doped ZnO Microwires”, Yang Liu, Mingming Jiang*, Gaohang He, Shunfang Li, Zhenzhong Zhang, Binghui Li, Haifeng Zhao, Chongxin Shan* and Dezhen Shen*, ACS Appl. Mater. Inter. 9, 40743 (2017)
[31]“Relative edge energy in the stability of transition metal nanoclusters of different motifs”, Xingju Zhao, Xinlian Xue, Zhengxiao Guo and Shunfang Li*, Nanoscale 8, 12834 (2016)
[30]“Substrate co-doping modulates electronic metal–support interactions and significantly enhances single-atom catalysis”, J. L. Shi, J. H. Wu, X. J. Zhao, X. L. Xue, Y. F. Gao, Z. X. Guo* and S. F. Li*,Nanoscale, 8, 19256 (2016)(被选为封面文章)
[29]“Interplay between the spin-selection rule and frontier orbital theory in O2 activation and CO oxidation by single-atom-sized catalysts on TiO2(110)”, Shunfang Li, Xingju Zhao, Jinlei Shi, Yu Ji, Zhengxiao Guo, Jun-Hyung Cho*, Yanfei Gao and Zhenyu Zhang*, Phys. Chem. Chem. Phys. 18, 24872 (2016)(被选为封面文章)
[28]“Intriguing Structures and Magic Sizes of Heavy Noble Metal Nanoclusters around Size 55 governed by Relativistic Effect and Covalent Bonding”，X. J. Zhao, XinlianXue, Q. Sun, Yu Jia, and S. F. Li*, J. Chem. Phys. 143, 174302 (2015)
[27]“Sub-surface alloying largely influences graphene nucleation and growth over transition metal substrates”, Liying Zhang, Xingju Zhao, Xinlian Xue, Jinlei Shi, Chong Li, Xiaoyan Ren, Chunyao Niu, Yu Jia, Zhengxiao Guo, and Shunfang Li*, Phys. Chem. Chem. Phys 17，30270（2015）(IF=4.493)(被选为PCCP的outside back cover image封面文章)
[26]“Catalytic activities of noble metal atoms on WO3(001): nitric oxide adsorption”，Xiaoyan Ren, Shuai Zhang, Chong Li, Shunfang Li, Yu Jia and Jun-Hyung Cho, Nanoscale Research Letters 10, 60 (2015)
[25]“Intrinsic spin dependent and ferromagnetic stability on edge saturated zigzag graphene-like carbon-nitride nanoribbons”，Shuai Zhang，Chong Li, S. F. Li, Q. Sun, Z. X. Guo and Yu Jia, Appl. Phys. Lett. 104, 172111 (2014)
[24]“Magicity of Transition Metal Nanoclusters Based on Generalized Wulff Construction”，S. F. Li, X. J. Zhao, X. S. Xu, Y. F. Gao* and Zhenyu Zhang*, Phys.Rev.Lett. 111, 115501 (2013) (IF=7.512)
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[23]“The highly active Ce4O8nanoparticle for CO oxidation”，Jinpeng Zhang, Zhaoming Fu, Zongxian Yang, Shunfang Li, Phys. Lett. A, 376，3235 (2012)
[22]“High inertness of W@Si12cluster toward O2 molecule”, S. F. Li*, Xinlian Xue, Hao Zhai, Xinchuang Nie, Fei. Wang, Q. Sun, Yu Jia, Z.X.Guo, Phys. Lett. A, 376, 1454 (2012)
[21]“Ab initio study of larger Pbn clusters stabilized by Pb7 units possessing significant covalent bonding”，Haisheng Li, Yong Ji, Fei Wang, S. F. Li, Q. Sun and Yu Jia, Phys. Rev. B 83, 075429 (2011)
[20]“First-principles calculations on the role of Ni-doping in Cun clusters: from geometric and electronic structures to chemical activities toward CO2”，S. L. Han, Xinlian Xue, X. C. Nie, H. Zhai, F. Wang, Q. Sun, Yu Jia, S. F. Li* and Z.X.Guo*, Phys. Lett. A, 374, 4324 (2010)
[19]“Hcp metal nanoclusters with hexagonal A-A bilayer stacking stabilized by enhanced covalent bonding”, S. F. Li*, Haisheng Li, Xinlian Xue, Yu Jia, Z. X. Guo, Zhenyu Zhang and X. G. Gong, Phys. Rev. B 82, 035443 (2010)
[18]“CO2 Activation and Total Reduction on Titanium (0001) Surface”，S. F. Li* and Z. X. Guo，J. Phys. Chem. C 114, 11456 (2010)
[17]“First-principles study of structural and electronic properties of zincblende AlxIn1-xN”，FeiWang, S. F. Li，Qiang Sun and Yu Jia，Solid State Sciences, 12, 1641 (2010)
[16]“Stability and electronic properties of the O-terminated Cu2O(111) surfaces: First-principles investigation”, Cong Li, FeiWang, S. F. Li, Q. Sun, Yu Jia，Phys. Lett. A, 374, 2994 (2010)
[15]“Noble and alkali adatoms on a Si(111)√3 × √3–Ag surface: a first-principles study”，Xin Xie, J. M. Li, W. G. Chen, F. Wang, S. F. Li, Q Sun and Yu Jia, J. Phys: Cond. Matter. 22, 085001 (2010)
[14]“Oxygen vacancy pairs on CeO2(110): A DFT+U study”，Zongxian Yang, Xiaohu Yu, Zhansheng Lu, Shunfang Li, Kersti Hermansson, Phys. Lett. A 3732786 (2009)
[13]“First-principles calculation of the 6.1 Å family bowing parameters and band offsets”，Fei Wang, Yu Jia, Shunfang Li and Qiang Sun, J. Appl. Phys. 105, 043101 (2009)
[12]“First-principles investigation of mechanical and electronic properties of MNNi3 (M=Zn, Mg, or Cd)”, Chong Li, W. G. Chen, Fei Wang, S. F. Li, Q. Sun, Songyou Wang and Yu Jia,J . Appl. Phys. 105, 123921 (2009)
[11]“Role of Ag-doping in small transition metal clusters from first-principles simulations”, S. F. Li*, Zelun Shao, Shuli Han, Xinlian Xue, F. Wang, Q. Sun, Yu Jia and Z. X. Guo, J. Chem. Phys, 131, 184301 (2009)
[10]“Size- and charge-dependent geometric and electronic structures of Bin(Bin-) clusters (n=2–13) by first-principles simulations”, Liming Gao, Pinglin Li, Heqiang Lu, S. F. Li*, and Z. X. Guo, J. Chem. Phys. 128, 194304 (2008)
[9]“First-principles local density approximation (generalized gradient approximation) +U study of catalytic CenOm clusters: U value differs from bulk”, S. F. Li*, Heqiang Lu, Pinglin Li, Zongxian Yang and Z. X. Guo, J. Chem. Phys. 128, 164718 (2008)
[8]“No cage, no tube: Relative stabilities of Nanostructures”, S. F. Li, Liming Gao, X. G. Gong, Z. X. Guo*, J. Phys. Chem. C, 112, 13200 (2008)
[7]“Structural and electronic properties of Run clusters (n=2-14) studied by first-principles calculations”, Shunfang Li*, Haisheng Li, Jing Liu, XinlianXue, Yongtao Tian, Hao He and Yu Jia, Phys. Rev. B 76, 045410 (2007)
[6]“Neutral and negatively charged Al12X ( X=Si , Ge, Sn, Pb) clusters”, S. F. Li and X. G. Gong, Phys. Rev. B 74, 045432 (2006)
[5]“Ab initio studies on the reaction of O2 with Ban (n=2, 5) clusters”, S. F. Li, Xinlian Xue, G. Chen and D. W. Yuan, Yu Jia, X. G. Gong, J. Chem. Phys. 124, 224711 (2006)
[4]“First-principles studies on the adsorption of molecular oxygen on Ba(110) surface”, S. F. Li*, Xinlian Xue, Pinglin Li, Xinjian Li and Yu Jia, Phys. Lett. A 352, 526 (2006)
[3]“Stable cubic metal-semiconductor alloy clusters:X4Y4(X=Cu, Ag, Au, Ti;Y=C, Si) ”, S. F. Li*, XinlianXue, Y. Jia, Gaofeng Zhao, Mingfeng Zhang and X. G. Gong, Phys. Rev. B 73, 165401 (2006)
[2]“First-principles studies on the reactions of O2 with silicon clusters”, S. F. Li, X.G. Gong, J. Chem. Phys. 122, 174311 (2005)
[1]“Charge-induced structural changes in Al12C clusters”, S. F. Li, X.G. Gong, Phys. Rev. B 70，075404 (2004)
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