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PUBLICATIONS

“The joy of discovery is certainly the liveliest that the mind of man can ever feel”

- Claude Bernard -

Full Journal Publications can be fin at Google Scholar:

Google Scholar:   https://scholar.google.com/citations?user=v6zE2WQAAAAJ

Research ID:        http://www.researcherid.com/rid/D-8625-2011

Selected Publications
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  1. Fullerene C60/Cr(001) reconstructed spinterface: subsurface Cr dominates C60 multi-orbitals’ spin-splitting and large induced magnetic moment in C60;  Y Shao, R Pang, H Pan*, XQ Shi*, arXiv:1610.08247

  2. Giant magnetic anisotropy of heavy p-elements on high-symmetry substrates: a new paradigm for supported nanostructures; R Pang, B Deng, XQ Shi*; arXiv:1612.08679

  3. Electronic, Magnetic and Catalytic Properties of Thermodynamically Stable Two-Dimensional Transition Metal Phosphides; Yangfan Shao, Xingqiang Shi*, Hui Pan*; Chem. Mater. 29, 8892 (2017).

  4. N-Functionalized MXenes: ultrahigh carrier mobility and multifunctional properties; Yangfan Shao, Fang Zhang, Xingqiang Shi*, Hui Pan*; Phys Chem Chem Phys 19, 28710 (2017).

  5. Robust and Pristine Topological Dirac Semimetal Phase in Pressured Two-Dimensional Black Phosphorus; PL Gong, B Deng, LF Huang, L Hu, WC Wang, DY Liu, XQ Shi*, Z Zeng, LJ Zou;  J. Phys. Chem. C 121 (38), 20931–20936 (2017)

  6. A new insight for ohmic contacts to MoS2: by tuning MoS2 affinity energies but not metal work-functions; Q Wang, B Deng, X Shi*; Phys Chem Chem Phys 19, 26151-26157 (2017)

  7. Mechanically-Controlled Reversible Spin Crossover of Single Fe-porphyrin Molecules; G Kuang, Q Zhang, T Lin, R Pang, X Shi, H Xu, N Lin; ACS Nano ACS Nano 11, 6295 (2017)

  8. Single-Molecule Investigations of Conformation Adaptation of Porphyrins on Surfaces; Q Zhang, X Zheng, G Kuang, W Wang, L Zhu, R Pang, XQ Shi, X Shang, N Lin; J. Phys. Chem. Lett. 8, 1241-1247 (2017)

  9. Observation and Analysis of Ordered and Disordered Structures on the ZnO (0001) Polar Surface; H Xu, L Dong, XQ Shi, Y Liu, MA Van Hove, N Lin, SY Tong; J. Phys. Chem. C 120, 26915-26921 (2016)

  10. Manipulating Magnetism at Organic/Ferromagnetic Interfaces by Molecule-Induced Surface Reconstruction; Rui Pang, Xingqiang Shi*, Michel A. Van Hove; J. Am. Chem. Soc. 138, 4029−4035 (2016)

  11. Switching Molecular Kondo Effect via Supramolecular Interaction; Qiushi Zhang, Guowen Kuang, Rui Pang, Xingqiang Shi, Nian Lin; ACS Nano 9, 12521–12528 (2015)

  12. Lithium Intercalation in Graphene/MoS2 Composites: First-Principles Insights; Xiji Shao, Kedong Wang, Rui Pang, and Xingqiang Shi*;  J. Phys. Chem. C, 119, 25860−25867 (2015)

  13. Stability of Two-Dimensional Iron-Carbides Suspended across Graphene Pores: First-principles Particle Swarm Optimization; Yangfan Shao, Rui Pang, and Xingqiang Shi*; J. Phys. Chem. C, 119, 22954−22960 (2015).

  14. Molecular Precursors-Induced SurfaceReconstruction at Graphene/Pt(111) Interfaces; Qian Wang, Rui Pang, and Xingqiang Shi*; J. Phys. Chem. C, 119, 22526−22533 (2015).

  15. Engineering Magnetic Hybridization at Organic−Ferromagnetic Interfaces by C60 Adsorption Induced Fe(001) Surface Reconstruction; Zhen-Hua Yang, Rui Pang, and Xing-Qiang Shi*;  J. Phys. Chem. C 119, 10532−10537 (2015)

  16. Intramolecularly-resolved Kondo resonance of high-spin Fe(II)-porphyrin adsorbed on Au(111), W. Wang, R. Pang, G. Kuang, X. Shi, X. Shang, P. N. Liu, N. Lin; Phys. Rev. B 91, 045440 (2015)

  17. Electron transport enhanced by electrode surface reconstruction: A case study of C60-based molecular junctions; Q. Wu, X. Zheng, X. Q. Shi*, J. Lan, H. Hao and Z. Zeng*; RSC Adv. 4, 44718 (2014)

  18. Stabilizing forces acting on ZnO polar surfaces: STM, LEED, and DFT, H Xu, L Dong, XQ Shi, MA Van Hove, WK Ho, N Lin, HS Wu, SY Tong; Phys. Rev. B 89, 235403 (2014)

  19. New insight into the spin-conserving excitation of the negatively charged nitrogen-vacancy center in diamond; Bei Deng, R. Q. Zhang, X. Q. Shi; Sci. Rep. 4, 5144 (2014)

  20. Cooperative modulation of electronic structures of aromatic molecules coupled to multiple metal contacts, Weihua Wang†, Xingqiang Shi†,Shiyong Wang, Jun Liu, M. A. Van Hove, Pei Nian Liu, Rui-Qin Zhang, Nian Lin; Phys. Rev. Lett. 110, 046802(2013).  † equal contribution

  21. Interactions between Organics and Metal Surfaces in the Intermediate Regime between Physisorption and Chemisorption, Xing-Qiang Shi, Yu Li, Michel A. Van Hove, Rui-Qin Zhang;J. Phys. Chem. C116, 23603−23607 (2012).

  22. Survey of Structural and Electronic Properties of C60 on Close-Packed Metal Surfaces; Xing-Qiang Shi, Michel A. Van Hove, Rui-Qin Zhang; J. Mater. Sci. 47, 7341–7355 (2012) [Review Article, free access]

  23. Adsorbate-induced reconstruction by C60 on close-packed metal surfaces: mechanism for different types of reconstruction;Xing-Qiang Shi, Michel A. Van Hove, Rui-Qin Zhang; Phys. Rev. B 85, 075421 (2012)

  24. Substrate Mediated Stabilization of MethylPhosphonic Acid on ZnO Non-Polar Surfaces; X.Q. Shi, H. Xu, M. A. Van Hove, N. H. Moreira, A. L. Rosa, Th. Frauenheim; Surf. Sci. 606, 289–292 (2012).

  25. Detailed Low-Energy Electron Diffraction Analysis of the (4×4) Surface Structure of C60 on Cu(111): Seven-Atom-Vacancy Reconstruction; GengXu, Xing-Qiang Shi, R.Q. Zhang, W.W. Pai, H. T. Jeng, and M.A. Van Hove, Phys. Rev. B 86, 075419 (2012).

  26. C60 on the Pt(111) Surface: Structural Tuning of Electronic Properties; X.Q. Shi, A.B. Pang, K.L. Man, R.Q. Zhang, C. Minot, M.S. Altman and M.A. Van Hove; Phys. Rev. B 84, 235406 (2011)

  27. Single-molecule resolution of an organometallic intermediate in a surface-supported Ullmann coupling reaction; Weihua Wang, Xingqiang Shi, Shiyong Wang, Michel A. Van Hove, and Nian Lin; J. Am. Chem. Soc. 133 (34), 13264–13267 (2011) [Cover Story]

  28. Thermally activated transformation of the adsorption configurations of a complex molecule on a Cu(111) surface; X.Q. Shi, W.H. Wang, S.Y. Wang, N. Lin and M.A. Van Hove; Catalysis Today177, 50–54 (2011)

  29. Complex Molecules on a Flat Metal Surface: Large Distortions Induced by Chemisorption Can Make Physisorption Energetically More Favorable; Xingqiang Shi, Rui Qin Zhang, Christian Minot, Klaus Hermann, Michel A. Van Hove, Weihua Wang, and Nian Lin; J. Phys. Chem. Lett. 1, 2974 (2010).

  30. Manipulating localized molecular orbitals by single-atom contacts; Weihua Wang, Xingqiang Shi, Chensheng Lin, R.Q. Zhang, Christian Minot, Michel A. Van Hove, Yuning Hong, Ben Zhong Tang, Nian Lin; Phys. Rev. Lett. 105, 126801 (2010).

  31. Inspecting Cu-Coordination-Induced Perturbation of Molecular Ligand Orbitals in Supramolecular Assemblies at a Sub-molecular Resolution,W. Wang, Y. Hong, X. Shi, B. Z. Tang, C. Minot, M. Van Hove, N. Lin, J. Phys. Chem. Lett. 1, 2295 (2010).

  32. Electron Stimulation of Internal Torsion of a Surface-Mounted Molecular Rotor; Weihua Wang, Xingqiang Shi, Mochen Jin, Christian Minot, Michel A. Van Hove, Jean-Paul Collin, and Nian Lin; ACS Nano 4, 4929–4935 (2010)

  33. Structural Analysis and Electronic Properties of Negatively Charged TCNQ: 2D Networks of (TCNQ)2Mn Assembled on Cu(100); X. Q. Shi, Chensheng Lin, C. Minot, Tzu-Chun Tseng, Steven L. Tait, Nian Lin, R. Q. Zhang, Klaus Kern, J. I. Cerdá, and M. A. Van Hove; J. Phys. Chem. C 114, 17197–17204 (2010).

  34. Optimal Electron Doping of a C60 Monolayer on Cu(111) via Interface Reconstruction; Woei Wu Pai, H. T. Jeng, C.-M. Cheng, C.-H. Lin, Xudong Xiao, Aidi Zhao, Xieqiu Zhang, GengXu, X. Q. Shi, M. A. Van Hove, C.-S. Hsue, and K.-D. Tsuei; Phys. Rev. Lett. 104, 036103 (2010).

  35. Two-dimensional metal-organic coordination networks of Mn-7,7,8,8-tetracyanoquino- dimethane assembled on Cu(100): Structural, electronic, and magnetic properties; Tzu-Chun Tseng, Chensheng Lin, Xingqiang Shi, Steven L. Tait, Xiong Liu, Ulrich Starke, Nian Lin, Ruiqin Zhang, Christian Minot, M. A. Van Hove, Jorge I. Cerdá, and Klaus Kern; Phys. Rev. B 80, 155458 (2009)

  36. Significant negative differential resistance predicted in scanning tunneling spectroscopy for a C-60 monolayer on a metal surface; X.Q. Shi, W.W. Pai, X.D. Xiao, J.I. Cerdá, R.Q. Zhang, C. Minot, and M.A. Van Hove; Phys. Rev. B 80, 075403 (2009).

  37. Electron transport in self-assembled monolayers of thiolalkane: Symmetric I-V curves and Fano resonance; Shi XQ, Dai ZX, Zeng Z. Phys. Rev. B 76, 235412 (2007)

  38. Spin-polarized transport in carbon nanowires inside semiconducting carbon nanotubes; Shi XQ, Dai ZX, Zhong GH, et al.J. Phys. Chem. C 111, 10130 (2007)

  39. Ab initio investigations of the transport properties of a Ge-7 cluster; Dai ZX, Shi XQ, Zheng XH, et al. Phys. Rev. B 75, 155402 (2007)

  40. Conductance oscillation and quantization in monatomic Al wires; Xu Y, Shi XQ, Zeng Z, et al.J. Phys.: Cond. Matt. 19, 056010 (2007)

  41. Ab initio electron transport study of carbon and boron-nitrogen nanowires; Shi XQ, Dai ZX, Zheng XH, et al. J. Phys. Chem. B 110, 16902 (2006)

  42. Transport properties of the Au-32 cluster with fullerene symmetry; Zheng XH, Shi XQ, Dai ZX, et al. Phys. Rev. B 74, 085418 (2006)

  43. Effect of gating on the transport properties of a Si-4 cluster; Dai ZX, Shi XQ, Zheng XH, et al. Phys. Rev. B 73, 045411 (2006)

  44. Changes of coupling between the electrodes and the molecule under external bias bring negative differential resistance;Shi XQ, Zheng XH, Dai ZX, et al.J. Phys. Chem. B 109, 3334 (2005)

  45. Effects of contact geometry on transport properties of a Si-4 cluster; Dai ZX, Zheng XH, Shi XQ, et al. Phys. Rev. B 72, 205408 (2005)

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