[31] “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, (2016, in press;被选为Nanoscale封面文章)
[30] “Relative edge energy in the stability of transition metal nanoclusters of different motifs” X. J. Zhao, X. L. Xue, Z. X. Guo, and S. F. Li*, Nanoscale, 8, 12834 (2016) (IF=7.760)
[29] “Interplay between the spin-selection rule and frontier orbital theory in O2activation and CO oxidation by single-atom-sized catalysts on TiO2(110)” Shunfang Li, Xingju Zhao, Jinlei Shi,Yu Jia, Zhengxiao Guo, Jun-Hyung Cho,Yanfei Gao, and Zhenyu Zhang, Phys. Chem. Chem. Phys. 18, 24872 (2016).(IF=4.495,被选为PCCP的封面文章)
[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)
[23] “The highly active Ce4O8nanoparticle for CO oxidation”Jinpeng Zhang, Zhaoming Fu, Zongxian Yang, Shunfang Li,Phys. Lett. A, 376,3235 (2012) (IF=1.766)
[22] “High inertness of W@Si12cluster toward O2 molecule”
S. F. Li*, XinlianXue, HaoZhai, XinchuangNie, Fei. Wang, Q. Sun, Yu Jia, Z.X.Guo and S.A. Shevlin Phys. Lett. A, 376, 1454 (2012) (IF=1.766)
[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) (IF=3.736)
[20] “First-principles calculationson the role of Ni-doping in Cunclusters: 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) (IF=1.766)
[19] “Hcp metal nanoclusters with hexagonal A-A bilayer stacking stabilized by enhanced covalent bonding”S. F. Li*, Haisheng Li, XinlianXue, Yu Jia, Z. X. Guo, Zhenyu Zhang and X. G. Gong, Phys. Rev. B 82, 035443 (2010) (IF=3.736)
[18] “CO2 Activation and Total Reduction on Titanium (0001) Surface”
S. F. Li* and Z. X. Guo,J. Phys. Chem. C 114, 11456 (2010) (IF=4.772)
[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). (IF=1.839)
[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) (IF=1.766)
[15] “Noble and alkali adatoms on a Si(111)√3 × √3–Ag surface: a first-principles study” Xin Xie, JMLi, W G Chen, F.Wang, S. F. Li, Q Sun and Yu Jia, J. Phys: Condens. Matter.22, 085001(2010) (IF=2.346)
[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) ((IF=1.766)
[13] “First-principles calculation of the 6.1 ? family bowing parameters and band offsets” Fei Wang, Yu Jia, Shunfang Li, and Qiang Sun,J. Appl. Phys.105, 043101 (2009) (IF=2.183)
[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 JiaJ. Appl. Phys.105, 123921 (2009) (IF=2.183)
[11] “Role of Ag-doping in small transition metal clusters from first-principles simulations” S. F. Li*, Zelun Shao, Shuli Han, XinlianXue, F. Wang, Q. Sun, Yu Jia, and Z. X. Guo, J. Chem. Phys, 131, 184301 (2009) (IF=2.952)
[10] “Size- and charge-dependent geometric and electronic structures of Bin (Bi-n) 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) (IF=2.952)
[9]“First-principles local density approximation (generalized gradient approximation) +U study of catalytic CenOmclusters: Uvalue differs from bulk” S. F. Li*, Heqiang Lu, Pinglin Li, Zongxian Yang, and Z. X. Guo J. Chem. Phys. 128, 164718 (2008) (IF=2.952)
[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) (IF=4.772)
[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. B76, 045410 (2007) (IF=3.736)
S. F. Li, and X. G. Gong,Phys. Rev. B 74, 045432 (2006) (IF=3.736)
[5]“Ab initio studies on the reaction of O2with Ban (n=2, 5) clusters”
S. F. Li, XinlianXue, G. Chen and D. W. Yuan, Yu Jia, X. G. Gong
J. Chem. Phys.124, 224711 (2006) (IF=2.952)
[4] “First-principles studies on the adsorption of molecular oxygen on Ba(110) surface” S. F. Li*, XinlianXue, Pinglin Li, Xinjian Li and Yu Jia,Phys. Lett. A 352, 526(2006) (IF=1.766)
[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) (IF=3.736)
[2] “First-principles studies on the reactions of O2 with silicon clusters”
S. F. Li, X.G. Gong,J. Chem. Phys. 122, 174311 (2005) (IF=2.952)
[1] “Charge-induced structural changes in Al12C clusters”
S. F. Li, X.G. Gong, Phys. Rev. B 70,075404 (2004)(IF=3.736)