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Full-Text Articles in Physical Sciences and Mathematics
Transition From One-Dimensional Water To Ferroelectric Ice Within A Supramolecular Architecture, Hai-Xia Zhao, Xiang-Jian Kong, Hui Li, Yi-Chang Jin, La-Sheng Long, Xiao Cheng Zeng, Rong-Bin Huang, Lan-Sun Zheng
Transition From One-Dimensional Water To Ferroelectric Ice Within A Supramolecular Architecture, Hai-Xia Zhao, Xiang-Jian Kong, Hui Li, Yi-Chang Jin, La-Sheng Long, Xiao Cheng Zeng, Rong-Bin Huang, Lan-Sun Zheng
Xiao Cheng Zeng Publications
Ferroelectric materials are characterized by spontaneous electric polarization that can be reversed by inverting an external electric field. Owing to their unique properties, ferroelectric materials have found broad applications in microelectronics, computers, and transducers. Water molecules are dipolar and thus ferroelectric alignment of water molecules is conceivable when water freezes into special forms of ice. Although the ferroelectric ice XI has been proposed to exist on Uranus, Neptune, or Pluto, evidence of a fully protonordered ferroelectric ice is still elusive. To date, existence of ferroelectric ice with partial ferroelectric alignment has been demonstrated only in thin films of ice grown …
Elastic Properties Of Poly(Vinyldene Fluoride) (Pvdf) Crystals: A Density Functional Theory Study, Yong Pei, Xiao Cheng Zeng
Elastic Properties Of Poly(Vinyldene Fluoride) (Pvdf) Crystals: A Density Functional Theory Study, Yong Pei, Xiao Cheng Zeng
Xiao Cheng Zeng Publications
We computed structural and elastic properties of totally nine phases of poly(vinyldene fluoride) (PVDF) crystals using the density-functional theory (DFT) method with and without inclusion of the dispersion corrections. In addition to the four known crystalline forms, mechanic properties of five theoretically predicted crystalline forms of PVDF are also investigated. The all-trans form Ip exhibits the largest cohesive energy, bulk, and Young’s modulus among the nine crystalline forms. The DFT calculations suggest that the δ crystalline forms (IIIau, IIIpu, IIIpd, and IIIad) possess poor chain rigidity among the nine PVDF …
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), Rhitankar Pal, Lei-Ming Wang, Wei Huang, Lai-Sheng Wang, Xiao Cheng 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), Rhitankar Pal, Lei-Ming Wang, Wei Huang, Lai-Sheng Wang, Xiao Cheng Zeng
Xiao Cheng Zeng Publications
The structural and electronic effects of isoelectronic substitution by Ag and Cu atoms on gold cluster anions in the size range between 13 and 15 atoms are studied using a combination of photoelectron spectroscopy and first-principles density functional calculations. The most stable structures of the doped clusters are compared with those of the undoped Au clusters in the same size range. The joint experimental and theoretical study reveals a new C3v symmetric isomer for Au13 −, which is present in the experiment, but has hitherto not been recognized. The global minima of Au14 − and Au …