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Search Publications by: Eric J. Cockayne (Fed)

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Displaying 1 - 25 of 73

Integrating Crystallographic and Computational Approaches to Carbon-Capture Materials for the Mitigation of Climate Change

August 27, 2024
Author(s)
Eric J. Cockayne, Austin McDannald, Winnie Wong-Ng, Yu-Sheng Chen, Felipe Gandara Barragan, Jason Benedict, Christopher H. Hendon, David A. Keen, Ute Kolb, Lan Li, Shengqian Ma, William Morris, Aditya Nandy, Tomce Runcevski, Mustapha Soukri, Anuroop Sriram, Janice A. Steckel, John Findley, Chris Wilmer, Taner N. Yildirim, Wei Zhou, Igor Levin, Craig Brown
This article presents an overview of the current state of the art in the structure determination of microporous carbon-capture materials, as discussed at the recent NIST workshop "Integrating Crystallographic and Computational Approaches to Carbon-Capture

SHINERS Study of Chloride Order-Disorder Phase Transition and Solvation of Cu(100)

January 3, 2024
Author(s)
Thomas P. Moffat, David Raciti, Angela R. Hight Walker, Eric J. Cockayne, John Vinson, Kathleen Schwarz
Shell-isolated Nanoparticle Enhance Raman Spectroscopy (SHINERS) and Density Functional Theory (DFT) are used to probe Cl- adsorption and the order-disorder phase transition associated with the c(2×2) Cl- adlayer on Cu(100) in acid media. A two-component 

Lattice vibrations and the energy landscape of the isoelectronic semiconductor series CuBr, ZnSe, GaAs, and Ge: The special case of CuBr and its d-level chemistry

November 9, 2023
Author(s)
Joseph Woicik, Eric J. Cockayne, Eric L. Shirley, Igor Levin, Conan Weiland, Bruce D. Ravel, A. M. Milinda Abeykoon
We have examined the lattice vibrations and the energy landscape of the isoelectronic diamond and zincblende semiconductor series CuBr, ZnSe, GaAs, and Ge. Vibrations are found to be an increasing function of ionicity, with the cation sublattice always

Dynamic structural and microstructural responses of a metal organic framework type material to carbon dioxide under dual gas flow and supercritical conditions

February 1, 2023
Author(s)
Andrew J. Allen, Eric J. Cockayne, Winnie Wong-Ng, Jeffrey Culp, Ivan Kuzmenko
The structural and microstructural responses of a model metal-organic framework (MOF) material, Ni(3-Methy-4,4'-bipyridine)[Ni(CN)4] (Ni-BpyMe or PICNIC 21), to CO2 adsorption and desorption are reported for in situ small-angle X-ray scattering (SAXS) and

Interface formation and Schottky barrier height for Y, Nb, Au, and Pt on Ge as determined by hard x-ray photoelectron spectroscopy

January 6, 2023
Author(s)
Abdul Rumaiz, Ian Harding, Conan Weiland, Neha Nooman, Thomas Krings, Ethan Hull, Gabriele Giacomini, Wei Chen, Eric J. Cockayne, D. Peter Simmons, Joseph Woicik
Development of a robust, thin, hole-blocking (n+) contact on high purity germanium (HPGe) has been the main challenge in the development of Ge-based radiation sensors. Yttrium has been reported to be a viable hole-blocking contact on HPGe, and detectors

2D honeycomb transformation into dodecagonal quasicrystals driven by electrostatic forces

December 7, 2022
Author(s)
Sebastian Schenk, Oliver Krahn, Eric J. Cockayne, Holger Meyerheim, Marc de Boissieu, Stefan Foerster, Wolf Widdra
Dodecagonal oxide quasicrystals are well established as examples of long range aperiodic order in two dimensions. However, despite investigations by scanning tunneling microscopy (STM), low-energy electron diffraction (LEED), low-energy electron microscopy

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

First-Principles Effective Hamiltonians for PbZrO 3

February 19, 2017
Author(s)
Eric J. Cockayne
The phase transformation behavior and physical properties of the technologically important PbZr 1-xTi xO 3 (PZT) solid solution series are of great interest. For example, the large piezoelectric response of PZT (x = 0.45) makes this compound suitable for

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