Xiao Cheng Zeng, Ameritas University & Willa Cather Professor
Xiao Cheng Zeng
Ameritas University & Willa Cather Professor
University of Nebraska–Lincoln
536 Hamilton Hall
Lincoln, Nebraska 68588-0304
"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
- 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.
Publications on Gold Clusters and Other Nanostructures
- 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
- 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)