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Publications

Search Publications by Eric J. Cockayne

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Displaying 1 - 25 of 62

X-ray spectroscopic and first principles investigation of lead tungstate under pressure

August 26, 2021
Author(s)
Eric L. Shirley, Eric J. Cockayne, Joseph Woicik, James M. Ablett
High-energy-resolution fluorescence-detected (HERFD) near-edge x-ray absorption fine structure measurements performed at the Pb and W L3 absorption edges has been used to study the pressure dependence of the local atomic structure of PbWO4 from 0 GPa to 22

Density Functional Theory Study of the Structure of the Pillared Hofmann compound Ni(3-Methy-4,4'-bipyridine)[Ni(CN)4] (Ni-BpyMe or PICNIC 21)

July 14, 2021
Author(s)
Eric J. Cockayne, Winnie Wong-Ng, Yu-Sheng Chen, Jeffrey T. Culp, Andrew J. Allen
We use dispersion-corrected density functional theory (DFT) to investigate the structure of the pillared Hofmann compound Ni(3-Methy-4,4'-bipyridine)[Ni(CN)4] (NiBpyMe for short, or PICNIC 21). We model the disorder found in experimental X-ray structure

Synthesis, Structural and Sorption Characterization of a Hofmann Compound, Ni(3-Methy-4,4'-bipyridine)[Ni(CN)4]

March 6, 2021
Author(s)
Winnie Wong-Ng, Jeffrey T. Culp, Daniel Siderius, Yu-Sheng Chen, S. Y. G. Wang, Andrew J. Allen, Eric J. Cockayne
Crystal structure of the guest-free Ni(CN)4-based metal organic framework Ni(3-Methy-4,4'-bipyridine)[Ni(CN)4] (nicknamed Ni-BpyMe(A)), was determined to be orthorhombic, Pmma, a= 12.6025(4) Å, b=7.3324(3) Å, c=11.3095(4) Å, V=1045.07 (2) Å3 and Z=2

Density Functional Theory Meta GGA Study of Water Adsorption in MIL-53(Cr)

July 16, 2019
Author(s)
Eric J. Cockayne
We use density functional theory meta-GGA TPSS+D3(BJ)+U+J calculations to investigate the energetics and geometry of water molecules in the flexible metal-organic framework material MIL-53(Cr) as a function of cell volume. The critical concentration of

Structural basis of CO2 adsorption in a flexible metal organic framework material

March 4, 2019
Author(s)
Andrew J. Allen, Winnie K. Wong-Ng, Eric J. Cockayne, Jeffrey T. Culp, Christopher Matranga
This paper reports the structural basis of CO2 adsorption in a representative model flexible metal organic framework (MOF) material, Ni(1,2-bis(4-pyridyl)ethylene)[Ni(CN)4] (NiBpene or PICNIC-60). NiBpene exhibits a CO2 sorption isotherm with

Structure of Periodic Crystals and Quasicrystals in Ultrathin Films of Ba-Ti-O

January 7, 2016
Author(s)
Eric J. Cockayne, Marek Mihalkovic, Christopher L. Henley
We model the remarkable thin-film Ba-Ti-O structures formed by heat treatment of an initial perovskite BaTiO$_3$ thin film on a Pt(111) surface. All structures contain a rumpled Ti-O network with all Ti threefold coordinated with O, and with Ba occupying

Reference Diffraction Patterns, Microstructure, and Pore Size Distribution for the Copper (II) benzene-1,3,5-tricarboxylate Metal Organic Framework (Cu-BTC) Compounds

March 1, 2015
Author(s)
Winnie K. Wong-Ng, James A. Kaduk, Daniel W. Siderius, Andrew J. Allen, Laura Espinal, Brad Boyerinas, Igor Levin, Matthew Suchomel, Jan Ilavsky, Eric J. Cockayne, Hui Wu
Cu-paddle-wheel-based Cu3(BTC)2 (nicknamed Cu-BTC, where BTC ≡ benzene 1,3,5-tricarboxylate) is a metal organic framework (MOF) compound that adopts a zeolite topology. We have determined the pore size distribution using the Gelb and Gubbins technique, the

Carbon Storage Properties of OMS-2 Manganese Oxide

April 10, 2012
Author(s)
Lan (. Li, Eric J. Cockayne, Laura Espinal, Winnie K. Wong-Ng
Manganese oxide OMS-2 material, also known as alpha-MnO2, exhibits CO2 sorption hysteresis at pressures > 7 bar. Our experiments show that the hysteretic behavior strongly depends on time, temperature and pressure. To understand the atomic structures and

Time dependent CO2 sorption hysteresis in a one-dimensional microporous octahedral molecular sieve

April 6, 2012
Author(s)
Laura Espinal, Winnie K. Wong-Ng, Andrew J. Allen, Daniel W. Siderius, Chad R. Snyder, Eric J. Cockayne, Lan (. Li, James A. Kaduk, Anais E. Espinal, Steven L. Suib, Chun Chiu
A critical challenge in the development of novel carbon capture materials with engineered porous architectures is to understand and control the phenomenon of sorption hysteresis, whereby the path to adsorption of gas molecules by the porous host differs

Rotational Grain Boundaries in Graphene

May 12, 2011
Author(s)
Eric J. Cockayne, Gregory M. Rutter, N Guisinger, Jason Crain, Joseph A. Stroscio, Phillip First
Defects in graphene are of interest for their effect on electronic transport in this two-dimensional material. Point defects of typically two-fold and three-fold symmetry have long been observed in scanning tunneling microscopy (STM) studies of graphite

Computational study of the dielectric properties of [La,Sc] 2 O 3 solid solutions

July 11, 2010
Author(s)
Hiroyoshi Momida, Eric J. Cockayne, Naoto Umezawa, Takahisa Ohno
First-principles calculations were used to compute the dielectric permittivities of hypothetical [La,Sc]2O3 solid solutions in the cubic (bixbyite) and hexagonal La2O3 phases. Dielectric enhancement is predicted at small Sc concentrations due to the

The Use of Apertures to Create Discrete Combinatorial Libraries Using Pulsed Laser Deposition

May 18, 2007
Author(s)
Nabil Bassim, Peter K. Schenck, Eugene Donev, Edwin J. Heilweil, Eric J. Cockayne, Martin L. Green, Leonard Feldman
In Pulsed-Laser Deposition (PLD), there are many processing parameters that influence film properties which may be studied such as substrate-target distance, background reactive gas pressure, laser energy, substrate temperature and composition in multi

Effects of Vacancies on Properties of Relaxor Ferroelectrics: A First-Principles Study

February 13, 2007
Author(s)
L Bellaiche, Jorge Iniguez, Eric J. Cockayne, Benjamin P. Burton
A first-principles-based model is developed to investigate the influence of lead vacancies on the properties of relaxor ferroelectric Pb(Sc1/2Nb1/2)O3 (PSN). Lead vacancies generate large, inhomogeneous, electric fields that reduce barriers between energy

Influence of Oxygen Vacancies on the Dielectric Properties of Hafnia

January 22, 2007
Author(s)
Eric J. Cockayne
First-principles calculations were used to study the effects of neutral and 2+ charged oxygen vacancies on the dielectric properties of crystalline HfO2. In agreement with previous results, the neutral vacancy is more stable on the 4-fold coordinated site