Faculty - Zeng

Xiao Cheng Zeng, Ameritas University & Willa Cather Professor

Xiao Cheng Zeng

Xiao Cheng Zeng
Ameritas University & Willa Cather Professor

University of Nebraska–Lincoln
536 Hamilton Hall
Lincoln, Nebraska 68588-0304
Office: 402-472-9894

Zeng's webpage
Google scholar page
Hydrophobia (UNL Office of Research Video)
Associate Editor for Nanoscale, journal of the Royal Society of Chemistry

Research Interests

"Research activities in my group include computational and theoretical studies of liquids, solids, thin films, interfaces, nanotubes, and nano-clusters. We are also interested in computational nanotribology and modeling of atomic force microscopy (AFM). Research tools include Monte Carlo and molecular dynamics computer simulation, density-functional theory and ab initio quantum chemical calculations."


Publications on Nano Ice, Water, Hydrophobic Interactions
Publications on Gold Clusters and Other Nanostructures
Publications on Au Clusters
  • Y. Gao and X. C. Zeng, "Water-Promoted O2 Dissociation on Small-Sized Anionic Gold Clusters," ACS Catal. 2, 2614-2621 (2012).
  • Y. Pei and X. C. Zeng, "Investigating the structural evolution of thiolate protected gold clusters from first-principles," Nanoscale 4, 4054-4072 (2012).
  • Y. Pei, R. Pal, C. Liu, Y. Gao, Z. Zhang, and X.C. Zeng, "Interlocked Catenane-Like Structure Predicted in Au24(SR)20: Implication to Structural Evolution of Thiolated Gold Clusters from Homoleptic Gold(I) Thiolates to Core-Stacked Nanoparticles," J. Am. Chem. Soc. 134 , 3015-3024 (2012).
  • R. Zhou, X. Wei, K. He, J.E. Shield, D.J. Sellmyer, and X.C. Zeng, "Theoretical and Experimental Characterization of Structures of MnAu Nanoclusters in the Size Range of 1-3 nm," ACS Nano 5, 9966 - 9976 (2011).
  • Y. Gao, N. Shao, Y. Pei, Z.F. Chen, and X.C. Zeng, "Catalytic Activities of Subnanometer Gold Clusters (Au16-, Au18-, Au20-, and Au27- - Au35-) for CO Oxidation," ACS Nano 5, 7818-7829 (2011). Science360 Feb. 2, 2012.
  • R. Pal, W. Huang, Y.-L. Wang, H.-S. Hu, S. Bulusu, X.-G. Xiong, J. Li, L.S. Wang, and X.C. Zeng, "Chemisorption-Induced 2D-3D-2D Structural Transitions in Gold Heptamer: (CO)nAu7 (n = 1-4)," J. Phys. Chem. Lett. 2, 2288-2293 (2011).
  • R. Pal, L.-M. Wang, W. Huang, L.S. Wang, and X.C. Zeng, "Structure Evolution of Gold Cluster Anions between the Planar and Cage Structures by Isoelectronic Substitution: Aun (n = 13 - 15) and MAun (n = 12 - 14; M = Ag, Cu)," J. Chem. Phys. 134, 054306 (2011).
Publications in Nanoscience
  • J. Dai, Y. Zhao, X.J. Wu, J.L. Yang, and X. C. Zeng, "Exploration of Structures of Two-Dimensional BoronSilicon Compounds with sp2 Silicon," J. Phys. Chem. Lett. 4 , 561-567 (2013).
  • X. H. Wei, R. L. Zhou, B. Balamurugan, R. Skomski, X. C. Zeng, and D. J. Sellmyer, "Experimental and theoretical studies of hydroxyl-induced magnetism in TiO nanoclusters," Nanoscale 4, 7704-7711 (2012).
  • M. Wu, J. D. Burton, E. Y. Tsymbal, X. C. Zeng, and P. Jena, "Multiferroic Materials Based on Organic Transition-Metal Molecular Nanowires," J. Am. Chem. Soc. 134, 14423-14429 (2012).
  • X.J. Wu, J. Dai, Y. Zhao, Z. Zhuo, J.L. Yang, and X.C. Zeng, "Two-Dimensional Boron Monolayer Sheets," ACS Nano 6 , 7443-7453 (2012).
  • X. Li, X.J. Wu, X.C. Zeng, and J.L. Yang, "Band-Gap Engineering via Tailored Line Defect in Boron-Nitride Nanoribbons, Sheets and Nanotubes," ACS Nano 6, 4104-4112 (2012).
  • R. Zhou, R. Liu, L. Li, X.J. Wu, and X.C. Zeng, "Carbon Nanotube Super-Architectures: An Ab Initio Study," J. Phys. Chem. C 115 , 18174-18185 (2011). Cover in Journal of Physical Chemistry C , Sept. 22, 2011.
  • F. Li, D.E. Jiang, X.C. Zeng, and Z.F. Chen , "Mn monolayer modified Rh for syngas-to-ethanol conversion: a first-principles study," Nanoscale 4 , 1123-1129 (2012). Featured Cover, Feb. 21, 2012.
  • G. Zhang, R. Zhou, Y. Gao, and X.C. Zeng, "Silicon-Containing Multidecker Organometallic Complexes and Nanowires: A Density Functional Theory Study," J. Phys. Chem. Lett. 3, 151-156 (2012).
  • Y. Yang, W. Feng, J. Hu, S. Zou, R. Gao, K. Yamato, M. Kline, Z. Cai, Y. Gao, Y. Wang, Y. Li, Y. Yang, L. Yuan, X.C. Zeng, and B. Gong "Strong Aggregation and Directional Assembly of Aromatic Oligoamide Macrocycles," J. Am. Chem. Soc. 133, 18590-18593 (2011).
  • Z. Zhang, X.C. Zeng, and W.L. Guo, "Fluorinating Hexagonal Boron Nitride into Diamond-Like Nanofilms with Tunable Band Gap and Ferromagnetism," J. Am. Chem. Soc. 133 , 14831-14838 (2011).
  • N. Arai, K. Yasuoka, and X. C. Zeng, "Self-Assembly of Triblock Janus Nanoparticle in Nanotube," J. Chem. Theory Comput. 9, 179-187 (2013).
  • P. Lu, X. J. Wu, W. L. Guo, and X. C. Zeng, "Strain-dependent electronic and magnetic properties of MoS2 monolayer, bilayer, nanoribbons and nanotubes," Phys. Chem. Chem. Phys. 14, 13035-13040 (2012).
  • P. Lu, R. Zhou, W. Guo, and X. C. Zeng, "Amide functionalization of graphene and carbon nanotubes: Coverage- and pattern-dependent electronic and magnetic properties," J. Phys. Chem. C 116, 13722-13730 (2012).
  • M. Wu, Y. Pei, J. Dai, H. Li, and X. C. Zeng, "Tri-wing graphene nano-paddle-wheel with a single-file metal joint: Formation of multi-planar tetracoordinated-carbon (ptC) strips," J. Phys. Chem. C 116, 11378-11385 (2012).
  • H. Guo, Y. Zhao, N. Lu, E. Kan, X. C. Zeng, X. Wu, and J.L. Yang, "Tunable magnetism in a nonmetal-substituted ZnO monolayer: A first-principles study," J. Phys. Chem. C 116 11336-11342 (2012).
  • Y. Zhao, X.J. Wu, J.L. Yang, and X.C. Zeng, "Oxidation of Two-dimensional Hexagonal Boron Nitride Monolayer: a first-principles Study," PCCP 14, 5545-5550 (2012).
Publications on Si Clusters
  • Y. Pei and X.C. Zeng, "Exohedral Silicon Fullerenes: Si60Pn60 and Si80Pn80 (Pn = P,As,Sb and Bi)," J. Clust. Sci. 22 , 343-354 (2011).
Publications on Ag, Al, B, C, Ge, H2O, Organic Molecule Clusters
  • S. M. Smith, G. L. Hoang, R. Pal, M. O. Bani Khaled, L. S. W. Pelter, X. C. Zeng, and J. M. Takacs, "Y-Selective directed catalytic asymmetric hydroboration of 1,1-disubstituted alkenes," Chem. Communications 48, 12180-12182 (2012).
  • T. Kaneko, T. Akimoto, K. Yasuoka, A. Mitsutake, and X.C. Zeng, "Size Dependent Phase Changes in Water Clusters," J. Chem. Theory Comput. 7, 3083-3087 (2011). Top-10 Most Read Articles for Q3 2011 for JCTC (Nov. 10, 2011).
  • [15 Citations] S. Yoo, E. Apra, X.C. Zeng, and S. Xantheas, "High-Level Ab Initio Electronic Structure Calculations of Water Clusters (H2O)16 and (H2O)17: A New Global Minimum for (H2O)16," J. Phys. Chem. Lett. 1, 3122-3127 (2010).
  • [14 Citations] H. Li, N. Shao, B. Shang, L.-F. Yuan, J.L. Yang, and X.C. Zeng, "Icosahedral B12-Containing Core-Shell Structures of B80," Chem. Commun 46, 3878-3880 (2010). ChemComm Hot Articles (June 04, 2010).
  • [24 Citations] Y. Pei, W. An, K. Ito, P. Schleyer, and X.C. Zeng, "Planar Pentacoordinate Carbon in CAl5+: A Global Minimum," J. Am. Chem. Soc. 130, 10394-10400 (2008).
  • [36 Citations] Y. Pei and X.C. Zeng, "Probing the Planar Tetra-, Penta-, and Hexa-coordinate Carbon in Carbon-Boron Mixed Clusters," J. Am. Chem. Soc. 130, 2580-2592 (2008).
  • Z. Cheng, N.D. Urban, Y. Gao, W. Zhang, J. Deng, J. Zhu, X.C. Zeng, and B. Gong, "Covalent Reinforcement of Hydrogen-Bonded Discs into Stably Folded Helical Structures," Org. Lett. 13, 4008-4011 (2011).
Publications on Liquids/Solids/Interfaces/Nucleation/Phase Transition
  • H. Li and X. C. Zeng, "Two Dimensional Epitaxial Water Adlayer on Mica with Graphene Coating: An ab Initio Molecular Dynamics Study," J. Chem. Theory Comput. 8, 3034-3043 (2012). Cover in Journal of Chemical Theory and Computation, September 11, 2012.
  • W-H. Zhao, B. Shang, S.-P. Du, L.-F. Yuan, J. L. Yang, X. C. Zeng, "Highly selective adsorption of methanol in carbon nanotubes immersed in methanol-water solution," J. Chem. Phys. 137 , 034501 (2012). Cover in Journal of Chemical Physics, July 21, 2012; Top 20 Most Read JCP Articles in July 2012.
  • Z.G. Chen, Z.P. Xu, M. Zhang, Y. Zhou, M. Liu, T. Patten, G.-Y. Liu, X.C. Zeng, and L. Tan, "Two-Dimensional Crystallization of Hexagonal Bilayer with Moire Patterns," J. Phys. Chem. B 116 , 4363-4369 (2012). Cover in Journal of Physical Chemistry B, April 12, 2012.
  • R.L. Zhou and X.C. Zeng, "Polymorphic phases of sp3-hybridized carbon under cold compression," J. Am. Chem. Soc. 134 , 7530-7538 (2012).
  • H. Li and X.C. Zeng, "Wetting and Interfacial Properties of Water Nanodroplets in Contact with Graphene and Monolayer Boron Nitride Sheets," ACS Nano 6 , 2401-2409 (2012).
  • T. Koishi, K. Yasuoka, S. Fujikawa, and X.C. Zeng, "Measurement of Contact-Angle Hysteresis for Droplets on Nanopillared Surface and in the Cassie and Wenzel States: A Molecular Dynamics Simulation Study," ACS Nano 5 , 6834-6842 (2011).
  • T. Kaneko, K. Yasuoka, and X.C. Zeng, "Liquid-solid phase transitions of Lennard-Jones particles confined to slit pores: Towards the construction of temperature-pressure-slit width phase diagram," Mol. Simulation 38 , 373-377 (2012).
  • N. Arai, K. Yasuoka, and X.C. Zeng, "Nanochannel with Uniform and Janus Surfaces: Shear Thinning and Thickening in Surfactant Solution," Langmuir 28 , 2866-2872 (2012).
  • Y. Pei and X.C. Zeng, "Elastic Properties of Poly(vinyldene fluoride) (PVDF) Crystals: A Density Functional Theory Study," J. Appl. Phys. 109, 093514 (2011).


  • Ruben D. Parra (1999), now an Associate Professor at DePaul University.
  • Kwang-Jin Oh (2000), now a Senior Research Scientist at Korea, Institute of Science and Technology Information.
  • Tikhon Bykov (2003), now an Assistant Professor at McMurry University (Texas) .
  • Satya Bulusu (2007), postdoc (York University, Canada)
  • Wei An (2008), postdoc (University of Alabama)