Xiao Cheng Zeng

Chancellor′s University & Willa Cather Professor


Research Highlights

We employ University of Nebraska-Lincoln Supercomputing facility to carry out virtual experiments and explore behavior of matters under extreme conditions, e.g. under high temperature, high pressure, or in highly confined environments, in which real-world experiments may be impractical or inaccessible. As an example, we have revealed several new forms of ice and silicon, solely based on large-scale computer simulations. Below, we show a snapshot of 2-dimensional "Nebraska Ice"; and a snapshot of 1-dimensional single-walled hexagonal silicon nanotube.

Figure 1
Figure 1. "Nebraska Ice" -- Bilayer Ice I. Each layer resembles the hexagonal structure of a graphene sheet.
Figure 2
Figure 2. 1-dimensional single-walled hexagonal silicon nanotube.

Other research activities in my group include computer-aided molecular and materials design. Below, we show a golden "buckyball" Au16 (for the New York Times). In short, the only limitation is your imagination!

Figure 3

News Media Featuring Publications (33)
I. Publications on Nano Ice, Water, Hydrophobic Interactions (17)

R. X. He, L. Li, J. Zhong, C. Q. Zhu, J. S. Francisco*, and X. C. Zeng*, "Resolving the HONO formation mechanism in the ionosphere via ab initio molecular dynamic simulations," Proc. Natl. Acad. Sci. USA 113, 4629-4633 (2016). UNL News, April 12, 2016, Latest News Space, Apr. 13, 2016, A Window to University in China, Apr. 28, 2016.

Y. Huang, C. Zhu, L. Wang, X. Cao, Y. Su, X. Jiang, S. Meng, J. J. Zhao*, and X. C. Zeng*, "A new phase diagram of water under negative pressure: The rise of the lowest-density clathrate s-III," Science Advances  2, e1501010 (2016). UNL News, February 12, 2016, Phys.Org, Feb. 12, 2016, Cosmos Magazine, Feb. 15, 2016, Science alert, Feb. 15, 2016, Technology Grip, Feb. 15, 2016, Sci-News.com, Feb. 15, 2016, ScienceNet.cn, Feb. 19, 2016.

L. Li, M. Kumar, C. Q. Zhu, J. Zhong, J. S. Francisco*, and X. C. Zeng*, "Near-Barrierless Ammonium Bisulfate Formation via a Loop-Structure Promoted Proton-Transfer Mechanism on the Surface of Water," J. Am. Chem. Soc. 138, 1816-1819 (2016). Featured in February, 8, 2016 Chem. & Eng. News, USTC News, Feb. 9, 2016.

H. Li, J. S. Francisco*, and X. C. Zeng*, "Unraveling the mechanism of selective ion transport in hydrophobic subnanometer channels," Proc. Natl. Acad. Sci. USA 112, 10851-10856 (2015). UNL Today, Aug. 28, 2015, Phys.Org (Aug. 25, 2015), Chinese Academy of Sciences.

W. H. Zhao, L. Wang, J. Bai, J. S. Francisco*, and X. C. Zeng*, "Spontaneous Formation of One-Dimensional Hydrogen Gas Hydrate in Carbon Nanotubes," J. Am. Chem. Soc. 136 , 10661-10668 (2014). JACS Spotlights (7/30/2014) , and JACS Cover (7/30/2014) highlighted by USTC (7/31/2014), and by UNL Today (8/15/2014).

[49 Citations] 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 .

[64 Citations] 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 .

[55 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

[44 Citations] J. Bai, C.A. Angell, and X.C. Zeng*, "Guest-free monolayer clathrate: coexistence and phase transition between two-dimensional low-density and high-density ice," Proc. Natl. Acad. Sci. USA 107 , 5718-5722 (2010). UNL News Releases, March 25, 2010

[153 Citations] S. Yoo, X.C. Zeng*, and S.S. Xantheas*, "On the phase diagram of water with density functional theory potentials: The melting temperature of ice Ih with the Perdew-Burke-Ernzerhof and Becke-Lee-Yang-Parr functionals," J. Chem. Phys. (Communication) 130, 221102 (2009). The Journal of Chemical Physics Editors' Choice for 2009 DOE PNNL Research Chemical & Materials Sciences Division Highlights .

[195 Citations] 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). Omaha KETV 7 News (video) (June 23, 2009). NSF News From the Field (May 4, 2009) US News and World Report (May 6, 2009) The Times of India (May 5, 2009) Popular Mechanics (May 13, 2009) .

[59 Citations] N. Arai, K. Yasuoka, and X.C. Zeng*, "Self-Assembly of Surfactants and Polymorphic Transition in Nanotubes," J. Am. Chem. Soc. 130, 7916-7920 (2008). JACS Select 2008

[115 Citations] J. Bai, J. Wang, and X.C. Zeng*, "Multiwalled ice helixes and ice nanotubes," Proc. Natl. Acad. Sci. USA 103, 19664-19667 (2006). Earth & Sky Radio Show American Scientist (The Magazine of Sigma Xi Scientific Research Society) Royal Society of Chemistry (England) Nature May 31, 2007 Nature Nanotechnology Jan. 5, 2007 New Scientist Dec. 12, 2006 The Science Coalition Science Daily Lincoln Journal Star - Dec. 13, 2006 Nanotechnology World ZDNet Materials gate Nano Werk Mad Cow News Site ,Physorg Newswise Azo-nano Sufficiently advanced Innovations Report (Germany) Nanotechwire ,EurekAlert What's Next In Science & Technology Cogito.org CCNews Abrahadabra Roland Piquepaille's Technology Trends Metareligion

[785 Citations] K. Koga, G.T. Gao, H. Tanaka, and X.C. Zeng, "Formation of ordered ice nanotubes inside carbon nanotubes," Nature 412, 802-805 (2001). Reported in UNL 8/22/01 News Release , National Scicence Foundation - Office of Legislative and Public Affairs 11/05/2001 News Media Tip The HINDU 9/20/2001 (India's National Newspaper) AScribe 8/23/01 Newswire Smalltimes News www.chemweb.com Alchemist ,www.sciencedaily.com , and featured in Aug. 27, 2001 Chem. & Eng. News 

[218 Citations] K. Koga, H. Tanaka, and X.C. Zeng, "First-order transition in confined water between high-density liquid and low-density amorphous phases," Nature 408, 564-567 (2000). Reported in UNL Scarlet and Daily Nebraskan
and featured on www.chemweb.comwww.newswise.com Sunday Telegraph (London) Lincoln Journal Star, and also on www.newton.com.tw (Taiwan)

[152 Citations] K. Koga, X.C. Zeng, and H. Tanaka, "Freezing of confined water: A bilayer ice phase in hydrophobic nanopores," Phys. Rev. Lett. 79, 5262-5265 (1997). Featured in May, 1998 The Sciences (www.nyas.org)

[18 Citations] K. Koga and X.C. Zeng, "Scanning Motions of an Atomic Force Microscope Tip in Water," Phys. Rev. Lett. 79853 (1997). Featured in Photonic Spectra.

II. Publications on Gold Clusters and Other Nanostructures (16)

W. W. Xu, B. Zhu, X. C. Zeng*, Y. Gao*, "A grand unified model for liganded gold clusters," Nature Communications  7:13574, doi:10.1038/ncomms13574 (2016).  Nebraska Today, Dec. 13, 2016; USTC Collaborative Inovation Center News, Dec. 8, 2016. X-MOL highlight, Dec. 21, 2016.

[39 Citations] J. Dai and X. C. Zeng*, "Titanium Trisulfide Monolayer: Theoretical Prediction of a New Direct-Gap Semiconductor with High and Anisotropic Carrier Mobility," Angew. Chem. Int. Ed. 54, 7572-7576 (2015). UNL Today, June 23, 2015, Popular Mechanics, July 6, 2015.

W. W. Xu, Y. Gao*, and X. C. Zeng*, "Unraveling structures of protection ligands on gold nanoparticle Au68(SH)32," Science Advances  1, e1400211 (2015). Chem. Eng. News, April 27, 2015, ScienceDaily, April 28, 2015, Phys.Org, UNL Today, April 27, 2015, WEB TECHKING.com, BEFORE IT'S News.

S. Chen and X. C. Zeng*, "Design of Ferroelectric Organic Molecular Crystals with Ultrahigh Polarization," J. Am. Chem. Soc. 136, 6428-6436 (2014). Chem. Eng. News, April 28, 2014 JACS Spotlights, April 30, 2014 UNL Today (April 30, 2014)

R. Zhou, B. Qu, J. Dai, and X. C. Zeng*, "Unraveling Crystalline Structure of High-Pressure Phase of Silicon Carbonate," Phys. Rev. X 4, 011030 (2014). UNL Today (Feb. 28, 2014) Omaha World Herald (Feb. 27, 2014),Phys. Org. News , and Nanowerk.

[85 Citations] C. Liu, Y. Tan, S. Lin, H. Li, X.J. Wu, L. Li, Y. Pei*, and X. C. Zeng*, "CO Self-Promoting Oxidation on Nanosized Gold Clusters: Triangular Au3 Active Site and CO Induced O-O Scission," J. Am. Chem. Soc. 135, 2583-2595 (2013). Chem. & Eng. News, Feb. 11, 2013 .

[65 Citations] 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.

[62 Citations] 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

[18 Citations] 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

[78 Citations] X. Wu, Y. Pei, and X.C. Zeng*, "B2C Graphene, Nanotubes and Nanoribbons," Nano Lett. 9, 1577-1582 (2009). Nature Nanotechnology, March 20, 2009 .

[281 Citations] S. Bulusu, X. Li, L.S. Wang*, and X.C. Zeng*, "Evidence of hollow golden cages," Proc. Natl. Acad. Sci. USA 103, 8326-8330 (2006). Reported by UNL Press - May 17, 2006 Omaha World Herald - May 17, 2006 ,New York Times - May 23, 2006 Nature - May 25, 2006 Nature Nanotechnology - March 23, 2007 Chem & Eng. News - May, 17, 2006 , and Seattle Post-Intelligencer - May 16, 2006 Royal Society of Chemistry (England)CERN (Courier) Wikipedia Newswise High Performance Computing wire Interest Alert Engineer online ,Innovations report Inside BayArea.com SpaceDaily Nanotechweb EurekAlert Nanotechwire The NanoTechnology Group Inc Photonics AZoNano Physorg.com Science Daily WhatsnextNetwork.com ,Voyle.net SoftPedia Free Republic Netcomposites YubaNet.com

[267 Citations] B. Kiran, S. Bulusu, H.-J. Zhai, S. Yoo, X.C. Zeng*, and L.S. Wang*, "Planar-to-tubular structural transition in boron clusters: B20 as the embryo of single-walled boron nanotubes, " Proc. Natl. Acad. Sci. USA102, 961-964 (2005). Reported by UNL Press March 22, 2005 , and Daily Nebraskan - March 25, 2005 , and featured by US USDA CSREE Service , by PhysOrg.com , by ChinaInfo , and by High Performance Computing wire.

[127 Citations] J. Bai, X.C. Zeng*, H. Tanaka, and J.Y. Zeng, "Metallic single-walled silicon nanotubes," Proc. Natl. Acad. Sci. USA 101, 2664-2668 (2004). Reported in UNL Newspaper - Scarlet . Also featured by Intute Spotlight, by BETTERHUMANS , by NewsWise , by Magazine of American Society ofMechanical Engineers , byMaterialstoday , by SMALL , by Advanced Materials & Processes (ASM Inter national), May 2004 , and byNanonordic .

[137 Citations] B. Gong, H. Zeng, J. Zhu, Y. Han, M. Furukawa, R.D. Parra, A.Y. Kovalevsky, J.L. Mills, E. Skrzypczak-Jankun, S. Martinovic, R.D. Smith, C. Zheng, T. Szyperski, and X.C. Zeng, "Creating Nanocavities of Tunable Sizes: Hollow Helices," Proc. Natl. Acad. Sci. USA 99, 11583-11588 (2002). Featured in Aug. 26, 2002 Chem. & Eng. News; Listed in The 20 Most-Frequently-Read Chemistry in PNAS during September 2002

[140 Citations] J. Zhu, R.D. Parra, H. Zeng, E. Skrzypczak-Jankun, X.C. Zeng, and B. Gong, "A New Class of Folding Oligomers: Crescent Oligoamides," J. Am. Chem. Soc. 122, 4219-4220 (2000). Featured in May 1, 2000 Chem. & Eng. News  

Other Recent Publications (30)

M. Z. Bellus, M. Li, S. D. Lane, F. Ceballos, Q. Cui, X. C. Zeng*, and H. Zhao*, "Type-I an der Waals heterostructure formed by MoS2 and Re2 monolayers," Nanoscale Horizons 2, 31-36 (2017). Journal Cover (Jan. 1, 2017)

C. Q. Zhu, Y. R. Gao, H. Li, S. Meng, L. Li, J. S. Francisco*, and X. C. Zeng*, "Characterizing hydrophobicity of amino acid side chains in a protein environment via measuring contact angle of a water nanodroplet on planar peptide network," Proc. Natl. Acad. Sci. USA 113, 12946-12951 (2016).  New Amino-Acid Hydrophobicity Scale based on Contact Angle of Water Nanodroplet. Nebraska Today, Dec. 13, 2016. XMOL highlight, Dec. 22, 2016

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).

S. Pande, W. Huang, N. Shao, L.-M. Wang, N. Khetrapal, W. N. Mei, T. Jian, L. S. Wang*, and X. C. Zeng*, "Structural Evolution of Core Shell Gold Nanoclusters: Au-n (n = 42-50)," ACS Nano 10, 10013-10022 (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). X-MOL highlights, Dec. 16, 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 & Environmental Science  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," Advanced Science, 1500290 (2015). Materials View China, Nov. 5, 2015, Inside Cover, Dec. 15, 201

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).

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 Catalysis  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. Res47, 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," Chemical  Science  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).

[238 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. 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