Faculty - Zeng

Xiao Cheng Zeng, Chancellor's University & Willa Cather Professor

Xiao Cheng Zeng

Xiao Cheng Zeng
Chancellor's 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
Other Recent Publications
  • M. H. Wu and X. C. Zeng, "Intrinsic Ferroelasticity and/or Multiferroicity in Two-Dimensional Phosphorene and Phosphorene Analogues," Nano Lett. 16, 3236-3241 (2016). Huazhong Univ. Sci. Tech. News (May 10, 2016).
  • M. H. Wu, S. Dong, K. Yao, J. Liu, and X. C. Zeng, "Ferroelectricity in Covalently functionalized Two-dimensional Materials: Integration of High-mobility Semiconductors and Nonvolatile Memory," Nano Lett. 16, 7309-7315 (2016).
  • J. Dai, M. Li, and X. C. Zeng, "Group IVB transition metal trichalcogenides: a new class of 2D layered materials beyond graphene," WIREs: Comp. Mol. Sci. 6, 211-222 (2016).
  • S. Y. Willow, X. C. Zeng, S. S. Xantheas, K. S. Kim, and S. Hirata, "Why is MP2-water "cooler" and "denser" than DFT-water?," J. Phys. Chem. Lett. 7, 680-684 (2016).
  • C. Q. Zhu, M. Kumar, J. Zhong, L. Li, J. S. Francisco, and X. C. Zeng, "New Mechanistic Pathways for Criegee-Water Chemistry at the Air/Water Interface," J. Am. Chem. Soc. 138, 11164-11169 (2016).
  • Z. Xiao, D. Wang, Q. Dong, Q. Wang, W. Wei, J. Dai, X. C. Zeng, and J. S. Huang, "Unraveling the hidden function of a stabilizer in a precursor in improving hybrid perovskite film morphology for high efficiency solar cells," Energy Environ. Sci. 9, 867-872 (2016).
  • Y. N. Arai, K. Yasuoka, and X. C. Zeng, "Self-Assembly of Janus Oligomers into Onion-like Vesicles with Layer-by-Layer Water Discharging Capability: A Minimalist Model," ACS Nano 10, 8026-8037 (2016). Nebraska Today, Sept. 22, 2016.
  • B. Zhu, F. C. Wang, J. Bai, X. C. Zeng, and H. A. Wu, "Compression Limit of Two-Dimensional Water Constrained in Graphene Nanocapillaries," ACS Nano 9, 12197-12204 (2015).
  • Q. Hu, W. L. Guo, and X. C. Zeng, "Water in Inhomogeneous Nanoconfinement: Coexistence of Multilayered Liquid and Transition to Ice Nanoribbons," ACS Nano 9, 9877-9884 (2015).
  • J. Zhong, Y. Zhao, L. Li, H. Li, J. S. Francisco, and X. C. Zeng, "Interaction of the NH2 Radical with the Surface of a Water Droplet," J. Am. Chem. Soc. 137, 12070-12078 (2015).
  • L. Li, P. F. Li, N. Lu, J. Dai, and X. C. Zeng, "Simulation evidence of hexagonal-to-tetragonal ZnSe structure transition: a monolayer material with wide-range tunable direct bandgap," Adv. Sci., 1500290 (2015). Materials View China, Nov. 5, 2015, Inside Cover, Dec. 15, 2015.
  • H. J. Feng, T. R. Paudel, E. Y. Tsymbal, and X. C. Zeng, "Tunable Optical Properties and Charge Separation in CH3NH3SnxPb1-xI3/TiO2-Based Planar Perovskites Cells," J. Am. Chem. Soc. 137, 8227-8236 (2015).
  • S. Chen, A. Enders, and X. C. Zeng, "Influence of Structural Fluctuations, Proton Transfer, and Electric Field on Polarization Switching of Supported Two-Dimensional Hydrogen-Bonded Oxocarbon Monolayers," Chem. Mater. 27, 4839-4847 (2015).
  • W. H. Zhao, J. Bai, L. Wang, L. F. Yuan, J. L. Yang, J. S. Francisco, and X. C. Zeng, "Formation of bilayer clathrate hydrates," J. Mater. Chem. A 3, 5547-5555 (2015).
  • M. H. Wu, H. Fu, L. Zhou, K. L. Yao, and X. C. Zeng, "Nine New Phosphorene Polymorphs with Non-Honeycomb Structures: A Much Extended Family," Nano Lett. 15, 3557-3562 (2015). Huazhong Univ. Sci. Tech. News, April 17, 2015.
  • B. Qu, B. Zhang, L. Wang, R. Zhou, X. C. Zeng, "Mechanistic Study of the Persistent Luminescence of CaAl2O4:Eu,Nd," Chem. Mater. 27, 2195-2202 (2015).
  • F. Y. Li, Y. F. Li, X. C. Zeng, and Z. F. Chen, "Exploration of High-Performance Single-Atom Catalysts on Support M1/FeOx for CO Oxidation via Computational Study," ACS Catal. 5, 544-552 (2015). Cover in ACS Catalysis, February 6, 2015, and featured in UNL Today, February 27, 2015.
  • H. Li, L. Li, A. Pedersen, Y. Gao, N. Khetrapal, H. Jonsson, and X. C. Zeng, "Magic-Number Gold Nanoclusters with Diameters from 1 to 3.5 nm: Relative Stability and Catalytic Activity for CO Oxidation," Nano Lett. 15, 682-688 (2015).
  • L. Li and X. C. Zeng, "Direct Simulation Evidence of Generation of Oxygen Vacancies at the Golden Cage Au16 and TiO2 (110) Interface for CO Oxidation," J. Am. Chem. Soc. 136, 15857-15860 (2014).
  • B. Schaefer, R. Pal, N. S. Khetrapal, M. Amsler, A. Sadeghi, V. Blum, X. C. Zeng, S. Goedecker, and L. S. Wang, "Isomerism and Structural Fluxionality in the Au26 and Au26- Nanoclusters," ACS Nano 7, 7413-7422 (2014).
  • W.-H. Zhao, L. Wang, J. Bai, L.-F. Yuan, J. L. Yang, and X. C. Zeng, "Highly Confined Water: Two-Dimensional Ice, Amorphous Ice, and Clathrate Hydrates," Acc. Chem. Res. 47, 2505-2513 (2014).
  • W.-H. Zhao, J. Bai, L.-F. Yuan, J. L. Yang, and X. C. Zeng, "Ferroelectric hexagonal and rhombic monolayer ice phases," Chem. Sci. 5, 1757-1764 (2014).
  • Y. Zhao, H. Li, and X. C. Zeng, "First-principles molecular dynamics simulation of atmospherically relevant anion solvation in supercooled water droplet," J. Am. Chem. Soc. 135, 15549-15558 (2013).
  • L. Li, Y. Gao, H. Li, Y Zhao, Y. Pei, Z. F. Chen, and X. C. Zeng, "CO Oxidation on TiO2 (110) Supported Subnanometer Gold Clusters: Size and Shape Effects," J. Am. Chem. Soc. 135, 19336-19346 (2013).
  • C. Liu, S. Lin, Y. Pei, and X. C. Zeng, "Semiring Chemistry of Au25(SR)18: Fragmentation Pathway and Catalytic Active site," J. Am. Chem. Soc. 135, 18067-18079 (2013).
  • C. Zhu, H. Li, Y. Huang, X. C. Zeng, and M. Sheng, "Microscopic Insight into Surface Wetting: Relations between Interfacial Water S tructure and the Underlying Lattice Constant," Phys. Rev. Lett. 110, 126101 (2013).
  • N. Arai, K. Yasuoka, T. Koishi, T. Ebisuzaki, and X. C. Zeng, "Understanding Molecular Motor Walking along a Microtubule: A Thermosensitive Asymmetric Brownian Motor Driven by Bubble Formation," J. Am. Chem. Soc. 135, 8616-8624 (2013).
  • [183 Citations] J. Dai and X. C. Zeng, "Bilayer Phosphorene: Effect of Stacking Order on Bandgap and Its Potential Applications in Thin-Film Solar Cells," J. Phys. Chem. Lett. 5, 1289-1293 (2014).
  • T. Kaneko, J. Bai, K. Yasuoka, A. Mitsutake, and X. C. Zeng, "New Computational Approach to Determine Liquid Solid Phase Equilibria of Water Confined to Slit Nanopores," J. Chem. Theory Comput. 9, 3299-3310 (2013).
  • T. Koishi, K. Yasuoka, S. Y. Willow, S. Fujikawa, and X. C. Zeng, "Molecular Insight into Different Denaturing Efficiency of Urea, Guanidinium, and Methanol: A Comparative Simulation Study," J. Chem. Theory Comput. 9, 2540-2551 (2013). Cover in Journal of Chemical Theory and Computation, June 11, 2013.


  • 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)