Xiao Cheng Zeng

Ameritas University & Willa Cather Professor
 
Major Advancements in areas of liquids, interfaces, and phase transitions
  • developed the first effective medium theory for weakly non-linear composite (JCP1988) [citations 280+] (with D. Stroud)
  • developed the first effective-liquid density-functional theory for predicting solid-liquid phase diagram of binary hard-spheres (JCP1990) [citations  50+]
  • developed the first classical density-functional theory for gas-liquid nucleation of binary liquids (JCP1991) [citations  80+] (with D. Oxtoby) and two-dimensional liquids (JCP1996) [citations  20+]
  • developed a RISM theory of liquid-nanoplate system to investigate scanning motion of AFM tip in water (PRL1997) [citations 130+]
  • uncovered the first direct evidence, by molecular simulation, of the hexagonal Bilayer Ice I (PRL1997) [citations 130+] (experimentally confirmed in 2009).
  • performed the first molecular simulation to compute the free-energy and the melting point of ice Ih based on Einstein-crystal reference (JCP2000) [citations 80+] (with H. Tanaka) [citations 90+]
  • provided the first direct simulation of evidence of ferroelectric liquid to ferroelectric solid transition (PRE2000)
  • uncovered the high-density-liquid to low-density-amorphous transition for 2D bilayer water confined in a hydrophobic slit pore (Nature 2000) [citations 190+; highlighted by Sunday Telegraph, chemweb.com]
  • uncovered, by molecular simulation, the 1D square, pentagonal, hexagonal, and heptagonal single-walled ice nanotubes, formed in carbon nanotubes (Nature 2001) [citations 690+; highlighted by HINDU, C&EN, RSC, NSF] (experimentally confirmed 2003-2005)
  • provided the first simulation evidence of sign of ion preference to nucleation of water droplet (PRL2001)
  • developed a classical density-functional theory of dipolar-quadrupolar fluid and investigated external electric effect to the surface tensions of the fluid and its implication to the sign preference in water nucleation (PRL2002)
  • provided the first direct evidence, by large-scale simulation of water in nanoscale-patterned hydrophobic/hydrophilic plates, nanobubble formation and hydrophobic effect at the nanoscale (PRL2004)
  • performed the first large-scale simulation to investigate the sign of Tolman’s length of a liquid droplet (JACS2005)
  • provided the first direct evidence, by molecular simulation, the formation of 1D multi-walled helical ice in carbon nanotube under ultrahigh axial pressure (PNAS2006) [citations 90+; highlighted by Nature, American Scientist, New Scientist, NPR Earth&Sky Radio Show]
  • developed a simulation approach to compute the crystal-melt interfacial free energy of silicon, for the first time, using the Stillinger-Weber model (APL2008)
  • performed the first DPD simulation of the self-assembly and polymorphic transition of surfactant solution in nanotubes (JACS2008) [JACS Editor Select 2008]
  • performed the first large-scale simulation to demonstrate transition between Cassie and Wenzel state of water nanodroplet on nano-pillared hydrophobic surface (PNAS2009) [citations 150+; highlighted by Omaha KETV 7, NSF, US & World News Report, Popular Mechanics, The Times of India]
  • performed the first ab initio molecular dynamics simulation of the freezing point of DFT water (JCP2009) [citations 130+; JCP Editor’s choice in 2009, DOE PNNL research highlight]
  • uncovered, by molecular simulation, 2D guest-free monolayer ice clathrate or 2D 4/8 monolayer ice (PNAS2010)
  • obtained both simulation and experimental evidence of transition of 1D water wire to 1D ferroelectric ice within a superamolecular architecture (PNAS2011)
  • performed the first ab initio molecular dynamics simulation of contact angle of water nanodroplet on a graphene and a boron-nitride sheets (ACS Nano2012)
  • provided direct simulation evidence of polymorphism and polyamorphism in bilayer water confined to slit nanopore under high pressure (PNAS2012)
  • obtained molecular insights, by molecular simulation, into different denaturing efficiency of urea, guanidinium, and methanol (JCTC2013)
  • developed a new computational approach to compute freezing point of 2D water in slit nanopores (JCTC2013)
  • obtained molecular insights, by DPD simulation, into molecular motor walking along a microtubule (JACS2013)
  • performed the first ab initio molecular dynamics simulation to understand surface vs. interior solvation of halide anions in water droplet (JACS2013)
  • uncover, from molecular simulation, various new 2D monolayer ice and ice amorphous (Chem. Sci.2014;Acc. Chem. Res. 2014)
  • provided the first direct evidence, by molecular simulation, of 1D ice hydrogen hydrate formed in carbon nanotube (JACS2014; JACS Cover & Spotlight)
  • obtained molecular insights, by ab initio molecular dynamics simulation, into mechanism of selective ion transport in subnanometer channels (PNAS2015)
  • provided the first direct evidence, by ab initio molecular dynamics simulation, of surface preference of NH2 radical to water droplet (JACS2015)
Major advancements in cluster science and nanocatalysis
  • provided the first direct evidence, via unbiased tight-binding global search, that the carbon fullerene cages are generic topological cage motifs for the low-lyingendohedral silicon clusters Si27 to Si40 (JACS2004, JCP2006a, JCP2006b)
  • performed the first basin-hopping/density-functional global search of small-to-medium sized silicon clusters from Si10 to Si26 to demonstrate the motif transition in their growth patterns; revealed the six/six (Si6/Si6) structural motif (i.e., the Si6 six-fold puckered ring plus the generic Si6 tetragonal bipyramid structural motif) and the Si6/Si10 structural motif (Si10 is the magic-number cluster) (Angewandte 2005)
  • predicted the first metal-encapsulated high-symmetric silicon fullerene cage (Al4@Si28 and Ga4@Si28) that can retain the same cage structure as the carbon fullerene cage Td-C28. (JCP 2005)
  • performed the first basin-hopping/density-functional search of the global-minima of medium-sized germanium clusters from Ge20 to Ge29 (JCP 2006)
  • performed the first density-functional search of the global-minima of large-sized carbon fullerenes from C98 to C120 (JPCA 2006, JPCC 2007)
  • predicted the medium-sized double magic metal clusters: Al@Cu54 and Al@Ag54 (JCP 2008)
  • predicted the first global-minimum structure of planar penta-coordinate carbon in CAl5+ (JACS 2008)
  • predicted new global-minimum structure of water clusters (H2O)11, (H2O)13, and (H2O)16 (JPCA 2006, JPCL 2010)
  • predicted the onset of double helical structure in small-sized homoleptic gold thiolate clusters (JPCA 2009)
  • predicted gold-caged metal clusters with largest HOMO-LUMO gap and highest electron affinity (JACS 2005)
  • uncovered (and experimentally confirmed) the first metal cage molecules in nature (Au16, Au17, and Au18) (PNAS 2006; C&EN Highlight 2006) [260+ citations]
  • uncovered (and experimentally confirmed) endohedral doping of the golden cage: Cu@Au16 and Cu@Au17 (Angewandte 2007)
  • predicted gold-coated transition metal anion [Mn13@Au20] with ultrahigh magnetic moment (JACS 2007)
  • revealed (and experimentally confirmed) the atomic structure of thiolate-protected Au38(SR)24 with a face-fused bi-icosahedral gold core, and developed a generic formulation based on the “divide-and-protect” concept to determine atomic structures of thiolate-protected clusters (JACS 2008, NANOSCALE 2012)
  • revealed (and experimentally confirmed) the structural transition of gold nanoclusters (Au16 to Au19) from the golden cage to the golden pyramid (ACS Nano 2009)
  • predicted the atomic structure of thiolate-protected Au20(SR)16 with a prolate Au8 core and a new [Au3(SR)4] staple motif (JACS 2009)
  • predicted highly-symmetric icosahedral crown gold Cu13@Au42 core-shell nanoparticle with high catalytic activity (Nano Letter 2010)
  • predicted highly-symmetric hollow polyhedral structures in small gold-sulfide clusters (ACS Nano 2011; C&EN Highlight 2011)
  • unraveled the mechanisms of O2 activation by size-selected gold clusters (Au6 to Au18) and the transition from superoxo to peroxo chemisorption (JACS 2012; C&EN Highlight 2012)
  • predicted the highest heptacoordinate carbon motif in [CTi72+] (JPCL 2012; RSC Chemistry World Highlight 2012)
  • demonstrated ab initio molecular dynamics simulation evidence of CO self-promoting oxidation on nanosized gold clusters (JACS 2013; C&EN Highlight 2013)
  • revealed (and experimentally confirmed) global-minimum structures of medium-sized gold clusters from Au26− to Au38 (JACS 2009, JPCC 2013, ACS Nano 2014)
  • predicted low-lying structures of protection ligands on gold nanoparticle Au68(SH)32 (Science Advances 2015; C&EN Highlight 2015)
  • performed a comprehensive study of size effect of CO Oxidation on TiO2 (110) supported subnanometer gold clusters and on bare gold clusters (JACS 2013, ACS Nano 2011)
  • provided the first ab initio molecular dynamics simulation evidence of generation of oxygen vacancies at the golden cage Au16 and TiO2 (110) interface for CO oxidation (JACS 2014)
  • performed the first large-scale computation of magic-number gold nanoclusters with diameters from 1 to 3.5 nm to study their relative stability and catalytic activity for CO oxidation (Nano Letters 2015)