Faculty - Zeng

Dr. Xiao Cheng Zeng

Dr. 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)

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."


Xiao Cheng Zeng becomes an Associate Editor for the journal "Nanoscale" of the Royal Society of Chemistry


I. Publications on Nano Ice, Water, Hydrophobic Interactions (12)

J. Bai and X. C. Zeng, "Polymorphism and polyamorphism in bilayer water confined to slit nanopore under high pressure," Proc. Natl. Acad. Sci. USA 109, 21240-21245 (2012). Phys.org (12/12/12) , Lincoln Journal Star (12/13/12) , National Science Foundation, News From the Field, (12/12/12) , UNL Today, Dec. 17, 2012 .

X. Zhou, G. Liu, K. Yamato, Y. Shen, R. Cheng, X. Wei, W. Bai, Y. Gao, H. Li, Y. Liu, D. M. Czajkowsky, J. Wang, M. J. Dabney, Z. Cai, J. Hu, F. V. Bright, L. He, X. C. Zeng, Z. Shao, and B. Gong. "Self-assembling subnanometer pores with unusual mass-transport properties," Nature Communications 3:1038, doi:10.1038/ncomms1949 (2012). UNL News Release, July 17,2012 , University at Buffalo News, July 17, 2012 , RSC, July 18, 2012 , National Science Foundation , Bioon (in Chinese) , Argonne National Lab. , DOE Pulse, July 30, 2012 , DOE Office of Science, Aug. 20, 2012 .

[10 Citations] H.-X. Zhao, X.-J. Kong, H. Li, Y.-C. Jin, L. Long, X.C. Zeng, R.-B. Huang, and L.-S. Zheng, "Transition from one-dimensional water to ferroelectric ice within a supramolecular architecture," Proc. Natl. Acad. Sci. USA 108, 3481-3486 (2011). UNL Today, Feb. 17, 2011 , PhysOrg.com, Feb. 25, 2011 , Physics Inventions.com , The Daily Scientist

II. Publications on Gold Clusters and Other Nanostructures (10)

L. Wang, B. Liu, H. Li, W. Yang, Y. Ding, S. V. Sinogeikin, Y. Meng, Z. Liu, X. C. Zeng, and W. L. Mao, "Long-Range Ordered Carbon Clusters: A Crystalline Material with Amorphous Building Blocks," Science 337, 825-828 (2012). UNL Today, Aug. 17, 2012 , and Phys.Org, Aug. 16, 2012 , Science Perspective, Aug. 17, 2012 .

Y. Gao, N. Shao, R. Zhou, G. Zhang, and X. C. Zeng, "[CTi7+]: Heptacoordinate Carbon Motif?," J. Phys. Chem. Lett. 3, 2264-2268 (2012). Chemistry World, Royal Society of Chemistry, August 14, 2012.

R. Pal, L.M. Wang, Y. Pei, L. S. Wang, and X. C. Zeng, "Unraveling the mechanisms of O2 activation by size-selected gold clusters: Transition from superoxo to peroxo chemisorption," J. Am. Chem. Soc. 134 , 9438-9445 (2012). Chem. Eng. News, May 28, 2012

Y. Pei, N. Shao, H. Li, D.-E. Jiang, and X. C. Zeng "Hollow Polyhedral Structures in Small Gold-Sulfide Clusters," ACS Nano 5, 1441-1449 (2011). ACS Chem & Eng News, Feb. 14, 2011 , Xiangtan University News, March 14, 2011

Publications on Au Clusters (35)

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 Nano Science (78)

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).

M. Wu, Y. Gao, Z.Y. Zhang, and X.C. Zeng, "Edge-decorated graphene nanoribbons by scandium as hydrogen storage media," Nanoscale 4 , 915-920 (2012).

Z. Zhang, X.C. Zeng, and W.L. Guo, "Fluorinating Hexagonal Boron Nitride/Graphene Multilayers into Hybrid Diamond-like Nanofilms with Tunable Energy Gap," J. Phys. Chem. C 115, 21678-21684 (2011).

M. Wu and X.C. Zeng, "Transition-Metal-Molecular Sandwich Nanowires as Magnetic On/Off Switch," Appl. Phys. Lett. 99 , 053121 (2011).

Y. Zhao, X.J. Wu, J.L. Yang, and X.C. Zeng, "Ab initio theoretical study of non-covalent adsorption of aromatic molecules on boron nitride nanotubes," Phys. Chem. Chem. Phys. 13, 11766-11772 (2011).

A. Dhotel, H. Li, L. Fernandez-Ballester, L. Delbreilh, B. Youssef, X.C. Zeng, and L. Tan, "Supramolecular Nanolayer Reconfiguration after Molecular Intercalation, " J. Phys. Chem. C 115, 10351-10356 (2011).

Y. Liu, X. Wu, Y. Zhao, X.C. Zeng, and J.L. Yang, "Half-Metallicity in Hybrid Graphene/Boron Nitride Nanoribbons with Dihydrogenated Edges, " J. Phys. Chem. C 115, 9442-9450 (2011).

M. Wu, X.J. Wu, Y. Pei, Y. Wang, and X.C. Zeng, "Three-dimensional Network Model of Carbon Containing only sp2-Carbon Bonds and Boron Nitride Analogues," Chem. Comm. 47, 4406-4408 (2011).

X.J. Wu, Z.L. Zhou, J.L. Yang, and X.C. Zeng, "Density-Functional Theory Studies of Step-Kinked Carbon Nanotubes," J. Phys. Chem. C 115, 4235-4239 (2011).

M. Wu, X. Wu, Y. Pei, and X.C. Zeng, "Inorganic Nanoribbons with Unpassivated Zigzag Edges: Half Metallicity and Edge Reconstruction," Nano Res. 4, 233-239 (2011).

Publications on Si Clusters (18)

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 (35)

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 (1995-2012)

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).


Y. Pei, Y. Gao, N. Shao, and X.C. Zeng, "Thiolate-Protected Au20(SR)16 Cluster: Prolate Au8 Core with New [Au3(SR)4] Staple Motif," J. Am. Chem. Soc. 131, 13619-13621 (2009).

Y. Gao, W. Huang, J. Woodford, L.S. Wang, and X.C. Zeng, "Detecting Weak Interactions between Au- and Gas Molecules: A Photoelectron Spectroscopic and Ab Initio Study," J. Am. Chem. Soc. 131, 9484-9485 (2009).

W. Huang, S. Bulusu, R. Pal, X.C. Zeng, and L.S. Wang, "Structural Transition of Gold Nanoclusters: From the Golden Cage to the Golden Pyramid," ACS Nano 3, 1225-1230 (2009).

R. Pal, L.-M. Wang, W. Huang, L.S. Wang, and X.C. Zeng, "Structural Evolution of Doped Gold Clusters: MAux- (M = Si, Ge, Sn; x = 5 - 8)," J. Am. Chem. Soc. 131, 3396-3404 (2009).

X. Wu and X.C. Zeng, "Double Metallocene Nanowires," J. Am. Chem. Soc. 131, 14246-14248 (2009).

X. Zhang, J.L. Wang, Y. Gao, and X.C. Zeng, "Ab Initio Study of Structural and Magnetic Properties of TMn(ferrocene)n+1 (TM= Sc, Ti, V, Mn) Sandwich Clusters and Nanowire (n = )," ACS Nano 3, 537-545 (2009).

J. Jiang, O.V. Lima, Y. Pei, X.C. Zeng, L. Tan, and E. Forsythe, "Dipole-Induced, Thermally Stable Lamellar Structure by Polar Aromatic Silane," J. Am. Chem. Soc. 131, 900-901 (2009).

J. Yan, Z. Chen, J.Y. Jiang, L. Tan, and X.C. Zeng, "Free-Standing All-Nanoparticle Thin Firbers: A Novel Nanostructure Bridging Zero-and One-Dimensional Nanoscale Features," Adv. Mater. 21, 314-319 (2009).

M. Wu, X. Wu, Y. Gao, and X.C. Zeng, "Materials Design of Half Metallic Graphene and Graphene Nanoribbons," Appl. Phys. Lett. 94, 223111/1-3 (2009)

Y. Pei, Y. Gao, and X.C. Zeng, "Structural Prediction of Thiolate-Protected Au38: A Face-Fused Bi-icosahedral Au Core," J. Am.
Chem. Soc.
130, 7830-7832 (2008).

T. Koishi, K. Yasuoka, S. Fujikawa, T. Ebisuzaki, and X.C. Zeng, "Coexistence and Transition between Cassie and Wenzel State on Pillared Hydrophobic Surface," Proc. Natl. Acad. Sci. USA 106,8435-8440 (2009).

Wu, XJ (Wu, Xiaojun); Pei, Y (Pei, Yong); Zeng, XC (Zeng, Xiao Cheng), "B2C Graphene, Nanotubes, and Nanoribbons", Nano Letters, 9 (4): 1577-1582 Apr 2009.

Wu, XJ (Wu, Xiaojun); Zeng, XC (Zeng, Xiao Cheng), "Periodic Graphene Nanobuds", Nano Letters, 9 (1): 250-256 Jan 2009.

Pei, Y (Pei, Yong); An, W (An, Wei); Ito, K (Ito, Keigo); Schleyer, PV (Schleyer, Paul von Rague); Zeng, XC (Zeng, Xiao Cheng), "Planar pentacoordinate carbon in CAl5+: A global minimum", Journal of the American Chemical Society, 130 (31): 10394-10400 Aug 6 2008.

Gao, Y (Gao, Yi); Shao, N (Shao, Nan); Zeng, XC (Zeng, Xiao Cheng), "Ab initio study of thiolate-protected Au-102 nanocluster", ACS Nano, 2 (7): 1497-1503 Jul 2008.

Arai, N (Arai, Noriyoshi); Yasuoka, K (Yasuoka, Kenji); Zeng, XC (Zeng, X. C.), "Self-assembly of surfactants and polymorphic transition in nanotubes", Journal of the American Chemical Society, 130 (25): 7916-7920 Jun 25 2008.

Apte, PA (Apte, Pankaj A.); Zeng, XC (Zeng, X. C.), "Anisotropy of crystal-melt interfacial free energy of silicon by simulation", Applied Physics Letters, 92 (22): Art. No. 221903 Jun 2 2008.


  • 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)