李順方

李順方

李順方，男，1976年4月生，博士，鄭州大學教授。

基本介紹

  • 中文名：李順方
  • 畢業院校：河南師範大學、中國科學院固體物理研究所 
  • 學位/學歷：博士
  • 職業：教師
  • 專業方向：固體物理
  • 任職院校：鄭州大學
  • 教學職稱：教授 
個人經歷,研究方向,學術成果,榮譽獎項,科研項目,學術論文,

個人經歷

物理學院（微電子學院）副院長，負責學院學科建設和對外交流。
1995年9月至1999年7月，就讀於河南師範大學物理系，獲得學士學位。1999年7月至2004年7月中國科學院固體物理研究所碩、博連讀，獲得博士學位。2004年7月到鄭州大學物理學院（微電子學院）工作。其中，2006年3月至2006年6月到美國哈佛大學訪問學習、2007年6月至2008年9月到英國倫敦大學大學學院做博士後研究、2010年4月至2012年6月到美國田納西大學&美國橡樹嶺國家實驗室做博士後研究。2012年晉升教授、2018年3月上崗鄭州大學學科特聘教授。
2016年7月起兼任中國材料學會計算材料分會委員，教育部學位中心博士、碩士學位論文評審專家。

研究方向

主要研究領域包括三個方面：（1）低維材料生長機制、電子結構、物性和套用的第一性原理計算研究；（2）高效、經濟、功能型納米催化劑設計；（3）納米尺度下的摩擦學。

學術成果

2013年獲得河南省科技創新人才傑出青年基金支持，主持在研國家自然科學基金面上項目1項、主持完成國家自然科學基金2項、作為主要參與人參與完成國家自然科學基金2項、主持鄭州大學物理學院物理學科推進計畫重點項目1項。在包括Phys. Rev. Lett.、Phys. Rev. B、J. Am. Chem. Soc.、Adv. Sci.、J. Mater. Chem. A、Nanoscale、ACS Appl. Mater. Interfaces、J. Phys. Chem. C、Phys. Chem. Chem. Phys.等國際主流雜誌上發表SCI論文50多篇。

榮譽獎項

先後獲得2008年河南省教育廳學術技術帶頭人、2009年河南省青年骨幹教師培養對象、2018年度河南省優秀教師等榮譽稱號，河南省科技創新團隊科研骨幹，獲得河南省科學技術進步獎貳等獎，第三名。

科研項目

  1. “面向高品質金剛石生長的高效催化劑設計和微觀動力學機制研究”,國家自然科學基金委區域創新發展聯合基金重點項目，項目批准號：U23A2072；起止年限：2024.01-2027.12;直接經費：260萬元
  2. “軟包鋰離子電池鋁塑膜用鋁合金製備關鍵技術開發”，鄭州市創新創業團隊項目，1500萬（政府資助300萬，企業資助1200萬；可支配經費75萬），2022-2024年。
  3. “磁性單原子催化劑自旋協同效應催化氧化CO的多尺度模擬計算研究”,國家自然科學基金面上項目，項目批准號：12074345；起止年限：2021.01 - 2024.12；直接經費：62萬，主持。
  4. “調控金屬-襯底電子相互作用在最佳化單原子催化劑效率中套用的第一性原理計算研究”,國家自然科學基金面上項目，項目批准號：11674289；起止年限：2017.1-2020.12，直接經費：59萬；主持。
  5. “合金”與“尺寸”效應雙重調控下高效二氧化碳催化劑的第一性原理計算研究，國家自然科學基金面上項目，項目批准號：11074223；起止年限：2010.1-2013.12，資助金額：38萬；
  6. “用團簇組裝一維(磁性)納米線的理論計算研究”，國家自然科學基金青年項目，項目批准號：10604049；起止年限：2007.1-2009.12,資助金額：28萬；
  7. “新型高效單原子催化劑瓶頸問題的多尺度模擬計算研究”,鄭州大學物理學科振興計畫重點項目，起止年限：2017.12-2021.12,資助金額：150萬；
  8. “催化劑自旋調控在汽車尾氣CO、CH化合物催化氧化中套用的第一性原理研究”，河南省科技創新人才計畫（傑出青年基金），起止年限：2013.1-2015.12；資助金額：30萬；
  9. “拓撲絕緣體表面奇異摩擦特性的第一性原理計算研究”，河南省國際科技合作計畫，起止年限：2014.1-2016.12；資助金額：10萬；
  10. “單原子尺度高效催化劑設計和第一性原理計算模擬研究”，鄭州大學優秀青年教師發展基金，起止年限：2014.1-2016.12,資助金額：30萬。
  11. “金剛石表面金屬薄膜生長過程的動力學研究”，國家自然科學基金(10574113)，起止年限：2006.1-2008.12，資助金額：26萬；參與人，第三名。
  12. “等離激元矽薄膜太陽電池寬光譜陷光特性研究(11204276)”，國家自然科學基金，起止年限，2013.1-2015.12，資助金額25萬，參與人，第二名。
  13. “教育部創新團隊-低維量子物理與量子功能材料”教育部創新團隊項目，滾動資助，350萬元。參與，科研骨幹。

學術論文

  1. “Improving Optoelectronic Properties of Ternary Silver Chlorides via Defect Engineering”, Dongwen Yang, Fei Wang,* Sen Li, Zhifeng Shi, and Shunfang Li*,J. Phys. Chem. C 128, 2223−2230 (2024)
  2. “Negative differential friction predicted in two-dimensional electride commensurate contacts: Role of the electronic structure”, Qian Wang, Kun Liu, Xinlian Xue, Lili Zhang, Rui Pang, Xiaoyan Ren, Xingju Zhao* and Shunfang Li*,Phys. Rev. B109, 085420 (2024)
  3. “Centimeter-sized diamond composites with high electrical conductivity and hardness”, Xigui Yang, Jinhao Zang, Xingju Zhao, Xiaoyan Ren, Shuailing Ma, Zhuangfei Zhang, Yuewen Zhang, Xing Li, Shaobo Cheng*, Shunfang Li, Bingbing Liu*, and Chongxin Shan*,PNAS 121, e2316580121 (2024)
  4. “MoS2/NiSe2/rGO Multiple-Interfaced Sandwich-like Nanostructures as Efficient Electrocatalysts for Overall Water Splitting”, Xiaoyan Bai, Tianqi Cao, Tianyu Xia*, Chenxiao Wu, Menglin Feng, Xinru Li, Ziqing Mei, Han Gao, Dongyu Huo, Xiaoyan Ren,Shunfang Li, Haizhong Guo,* and Rongming Wang*,Nanomaterials 13, 752 (2023)
  5. “Revealing the atomic mechanism of diamond–iron interfacial reaction”, Yalun Ku, Kun Xu, Longbin Yan, Kuikui Zhang, Dongsheng Song, Xing Li*,Shunfang Li*, Shaobo Cheng*, Chongxin Shan,Carbon Energye 440 (2023).
  6. “Selective Hydrogenation of CO2to CH3OH on a Dynamically Magic Single-Cluster Catalyst: Cu3/MoS2/Ag(111)”, Yawan Wang, Yandi Zhu, Xiaowen Zhu, Jinlei Shi, Xiaoyan Ren, Lili Zhang,* and Shunfang Li*,ACS Catalysis 13, 714−724 (2023).
  7. “Dynamically confined single-atom catalytic sites within a porous heterobilayer for CO oxidation via electronic antenna effects”, Bojie Jiang, Feixiang Zhang, Yueyang Wang, Xinlian Xue, Jinlei Shi, Xingju Zhao, Lili Zhang, Rui Pang, Xiaoyan Ren*, Shunfang Li* and Zhenyu Zhang*,Phys. Rev. B 107, 205421 (2023).
  8. “Synergetic Role of Thermal Catalysis and Photocatalysis in CO2Reduction on Cu2/MoS2”, Qiuyu Wang, Hening Wang, Xiaoyan Ren, Rui Pang, Xingju Zhao, Lili Zhang,* and Shunfang Li*,J. Phys. Chem. Lett.14, 8421−8427 (2023)
  9. “Hydrogen-assisted growth of single crystalline borophene investigated byfirst-principles calculations”, Jinting Wang, Yandi Zhu, Kun Liu, Lili Zhang, Rui Pang, Xiaoyan Ren, Chongxin Shan, Xingju Zhao* and Shunfang Li*,J. Mater. Chem. A 11, 19138 (2023)
  10. “Why Does Single-Atom Photocatalysis Work Better Than Conventional Photocatalysis? A Study on Ultrafast Excited Carrier and Structure Dynamics”, Zhe Xu, Yimin Zhang, Ziyu Wang, Daqiang Chen, Peiwei You, Shunfang Li,* Haizhong Guo,* and Sheng Meng*,Nano Lett.23, 4023−4031(2023)
  11. “Negative-positive oscillation in interfacial friction of a In2Se3-graphene heterojunction”，Jiangtao Cheng, Kun Liu, Xingju Zhao, Xinlian Xue,* Lili Zhang, Rui Pang, Xiaoyan Ren,† and Shunfang Li ‡，Phys. Rev. B106, 195416 (2022)
  12. “Synergetic Catalysis of Magnetic Single-Atom Catalysts Confined in Graphitic-C3N4/CeO2(111) Heterojunction for CO Oxidization” Yueyang Wang, Xiaoyan Ren,* Bojie Jiang, Meng Deng, Xingju Zhao, Rui Pang, and S. F. Li*,J. Phys. Chem. Lett.13, 6367−6375 (2022)
  13. “Edge-state-induced magnetism in two-dimensional hematene”, Junjie Shi, Weiwei Ren, Xiaoyan Ren, Yuanyuan Shang, Rui Pang* and Shunfang Li*,J. Mater. Chem. A 10 (34), 17766-17772 (2022)
  14. “Electrocatalytic activity of a beta-Sb two-dimensional surface for the hydrogen evolution reaction”, Mengya Yang, Xiaoyan Ren, Shunfang Li, Yingjiu Zhang, Xinjian Li, Rui Pang* and Yuanyuan Shang*,Phys. Chem. Chem. Phys.24 (29), 17832-17840 (2022)
  15. “Mixed-Dimensional Pt-Ni Alloy Polyhedral Nanochains As Bifunctional Electrocatalysts for Direct Methanol Fuel Cell”, Tianyu Xia, Kai Zhao, Youqi Zhu, Xiaoyan Bai, Han Gao, Ziyu Wang*, Yue Gong, Menglin Feng, Shunfang Li, Qiang Zheng, Shouguo Wang, Rongming Wang and Haizhong Guo*,Adv. Mater., e2206508-e2206508 (2022)
  16. “Negative differential friction coefficients of two-dimensional commensurate contacts dominated by electronic phase transition”, Kun Liu, Jiangtao Cheng, Xingju Zhao, Yandi Zhu, Xiaoyan Ren, Jinlei Shi, Zhengxiao Guo, Chongxin Shan*, Hongjie Liu* and Shunfang Li*,Nano Research 15 (6), 5758-5766 (2022)
  17. “Synergetic catalysis ofp-dhybridized single-atom catalysts: first-principles investigations”, Meng Deng, Mengjiao Xia, Yueyang Wang, Xiaoyan Ren* and Shunfang Li*,J. Mater. Chem. A 10 (24), 13066-13073 (2022)
  18. “Thickness Dependent Ultrafast Charge Transfer in BP/MoS2Heterostructure”, Yanyu Yin, Xingju Zhao, Xiaoyan Ren, Kun Liu, Jin Zhao, Lili Zhang* and Shunfang Li*,Adv. Funct. Mater.32 (45), (2022)
  19. “Universal triquinoxalinylene (3Q) molecule electrodes for ultrafast and ultrastable Li+ storage”, Gan Qu, Rui Pang, Kai Guo, Tengfei Kong, Shunfang Li, Jinping Liu* and Jianan Zhang*,Eenergy Storage Materials46, 322-328 (2022)
  20. “Synergetic Charge Transfer and Spin Selection in CO Oxidation at Neighboring Magnetic Single-Atom Catalyst Sites”, Liying Zhang, Xiaoyan Ren, Xingju Zhao, Yandi Zhu, Rui Pang, Ping Cui, Yu Jia, Shunfang Li,* and Zhenyu Zhang*,Nano Letters22, 3744−3750 (2022)
  21. “Plasmon-mediated CO2Photoreduction via Indirect Charge Transfer on Small Silver Nanoclusters”, Yimin Zhang, Daqiang Chen, Zhe Xu, Haizhong Guo, Shunfang Li*, Sheng Meng*,J. Phys. Chem. C, 125, 26348 (2021)
  22. “Plasmon-Mediated Photodecomposition of NH3via Intramolecular Charge Transfer”，Yimin Zhang, Weite Meng, Daqiang Chen, Lili Zhang, Shunfang Li*, Sheng Meng*，Nano Research 12274 (2021)
  23. “Indirect to Direct Charge Transfer Transition in Plasmon-Enabled CO2Photoreduction” Yimin Zhang, Lei Yan, Mengxue Guan, Daqiang Chen, Zhe Xu, Haizhong Guo,* Shiqi Hu, Shengjie Zhang, Xinbao Liu, Zhengxiao Guo,* Shunfang Li,* and Sheng Meng*Adv. Sci.2102978 (2021)
  24. “Negative Differential Friction Predicted in 2D Ferroelectric In2Se3Commensurate Contacts”, Jingge Sun, Lili Zhang, Rui Pang, Xing-Ju Zhao, Jiangtao Cheng, Yimin Zhang, Xinlian Xue, Xiaoyan Ren,* Wenguang Zhu,* Shunfang Li,* and Zhenyu Zhang Adv. Sci.2103443 (2021)
  25. “Bandgap engineering of Gallium oxides by crystalline disorder”, Yancheng Chen, Yingjie Lu, Xun Yang*, Shunfang Li*, Kaiyong Li, Xuexia Chen, Zhiyang Xu, Jinhao Zang, Chongxin Shan*,Materials Today Physics 18, 100369 (2021)
  26. “Highly efficient catalytic properties of Sc and Fe single atoms stabilized on a honeycomb borophene/Al(111) heterostructure via a dual charge transfer effect”, Mengru Ren, Lili Zhang, Yandi Zhu, Jinlei Shi, Xingju Zhao, Xiaoyan Ren* and Shunfang Li,Nanoscale, 13, 5875（2021）
  27. “Plasmon-Induced Water Splitting on Ag-Alloyed Pt Single-Atom Catalysts” Yimin Zhang, Daqiang Chen, Weite Meng, Shunfang Li* and Sheng Meng*,Frontiers in Chemistry 9, 742794 (2021)
  28. “Atomically dispersed Ni induced by ultrahigh N-doped carbon enables stable sodium Storage” Keming Song, Jiefei Liu, Hongliu Dai, Yong Zhao, Shuhui Sun, Jiyu Zhang, Changdong Qin, Pengfei Yan, Fengqi Guo, Caiyun Wang, Yuliang Cao, Shunfang Li, and Weihua Chen*，Chem 7, 1–11 (2021)
  29. “Modulating reaction pathways of formic acid oxidation for optimized electrocatalytic performance of PtAu/CoNC”, Mengchao Liang, Tianyu Xia,* Han Gao, Kai Zhao, Tianqi Cao, Meng Deng, Xiaoyan Ren, Shunfang Li, Haizhong Guo*, and Rongming Wang*,Nano Research, 12274 (2021)
  30. “Pressure-Induced Structural Evolution and Bandgap Optimization of Lead-Free Halide Double Perovskite (NH4)2SeBr6” Lingrui Wang; Panpan Yao, Fei Wang; Shunfang Li, Yaping Chen, Tianyu Xia, Erjia Guo, EJ, Kai Wang, Bo Zou, Haizhong Guo,Adv. Sci.1902900 (2020)
  31. “Distribution and concentration of surface oxygen vacancy of TiO2and its photocatalytic activity”,Tianqi Cao,Tianyu Xia,Liang Zhou,Guoqiang Li,Xing Chen,He Tian,Jiali Zhao,Jia-ou Wang,Weifeng Zhang,Shunfang Li, Sheng Meng and Haizhong GuoJ. Phys. D: Appl. Phys.53424001(2020)
  32. “Morphology/phase-dependent MoS2nanostructures for high-efficiency electro chemical activity” Liang Zhou, Tianyu Xia, Tiangqi Cao, Lingrui Wang, Yongsheng Chen, Shunfang Li, Rongming Wang, Haizhong Guo, J. Alloys. And. Compounds 818, 152909 (2020)
  33. “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 LettersA 384,126183 (2020)
  34. “Strain Engineering of a Defect-Free, Single-Layer MoS2Substrate 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)
  35. “Electronic structure evolutions driven by oxygen vacancy 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）
  36. “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)
  37. “Crystallographic-orientation dependent Li ion migration and reactions in layered 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)
  38. “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)
  39. “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)
  40. 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)
  41. “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).
  42. “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)
  43. “A powerful Li-O2battery 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)
  44. “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)
  45. “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)
  46. “An 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)
  47. “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)
  48. “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)
  49. “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)
  50. “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)
  51. “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)
  52. “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 Ji, Zhengxiao Guo, Jun-Hyung Cho,* Yanfei Gao,and Zhenyu Zhang*,Phys. Chem. Chem. Phys.18, 24872 (2016)
  53. “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)
  54. “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）
  55. “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)
  56. “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)
  57. “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)
  58. “The highly active Ce4O8nanoparticle for CO oxidation” Jinpeng Zhang, Zhaoming Fu, Zongxian Yang, Shunfang Li，Phys. Lett. A,376，3235 (2012)
  59. “High inertness of W@Si12cluster toward O2molecule” S. F. Li*, Xinlian Xue, Hao Zhai, Xinchuang Nie, Fei. Wang, Q. Sun, Yu Jia, Z.X.GuoPhys. Lett. A, 376, 1454 (2012)
  60. “Ab initio study of larger Pbn clusters stabilized by Pb7units possessing significant covalent bonding” Haisheng Li, Yong Ji, Fei Wang, S. F. Li, Q. Sun, and Yu Jia,Phys. Rev. B 83, 075429 (2011)
  61. “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)
  62. “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)
  63. “CO2Activation and Total Reduction on Titanium (0001) Surface” S. F. Li* and Z. X. Guo，J. Phys. Chem. C 114, 11456 (2010)
  64. “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)
  65. “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)
  66. “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)
  67. “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)
  68. “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)
  69. “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)
  70. “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)
  71. “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)
  72. “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)
  73. “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)
  74. “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 JiaPhys. Rev. B 76, 045410 (2007)
  75. “Neutral and negatively charged Al12X ( X=Si , Ge, Sn, Pb) clusters” S. F. Li, and X. G. Gong，Phys. Rev. B 74, 045432 (2006)
  76. “Ab initio studies on the reaction of O2with 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)
  77. “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)
  78. “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)
  79. “First-principles studies on the reactions of O2with silicon clusters” S. F. Li, X.G. Gong,J. Chem. Phys.122, 174311 (2005)
  80. “Charge-induced structural changes in Al12C clusters” S. F. Li, X.G. Gong,Phys. Rev. B 70，075404 (2004)

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