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1. Structure of Periodic Crystals and Quasicrystals in Ultrathin Films of Ba-Ti-O
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 occu ...
2. Density Functional Theory Meta-GGA+U Study of Water Incorporation in the Metal Organic Framework Material Cu-BTC
Eric J Cockayne, Eric B. Nelson
Water absorption in the metal-organic framework (MOF) material Cu-BTC, up to a concentration
of 3.5 H2O per Cu ion, is studied via density functional theory at the meta-GGA+U level.
The stable arrangements of water molecules show chains of hydrogen ...
3. Reference Diffraction Patterns, Microstructure, and Pore Size Distribution for the Copper (II) benzene-1,3,5-tricarboxylate Metal Organic Framework (Cu-BTC) Compounds
Winnie K Wong-Ng, James A. Kaduk, Daniel W Siderius, Andrew John 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 te ...
4. First-principles Studies of Carbon Dioxide Adsorption in
Cryptomelane/Hollandite-Type Manganese Dioxide
Lan Li, Eric J Cockayne, Laura Espinal, Winnie K Wong-Ng
Carbon capture with porous solid state materials requires temperature and/or pressure
cycles to absorb and then desorb carbon dioxide (CO2). A critical challenge in
developing engineered materials for low-energy-cost carbon capture and storage
5. Carbon Storage Properties of OMS-2 Manganese Oxide
Lan (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 ...
6. Time dependent CO2 sorption hysteresis in a one-dimensional microporous octahedral molecular sieve
Laura Espinal, Winnie K Wong-Ng, Andrew John Allen, Daniel W Siderius, Chad R Snyder, Eric J Cockayne, Lan (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 diff ...
7. Rotational Grain Boundaries in Graphene
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 gra ...
8. Computational study of the dielectric properties of
[La,Sc]^d2^O^d3^ solid solutions
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 ...
9. Oxygen Vacancies in N doped anatase TiO2: Experiment and first principles calculations
Joseph C Woicik, Abdul K. Rumaiz, Eric J Cockayne, H. Y. Lin, G. Hassnain Jaffari, S. Ismat Shah
Abdul K. Rumaiz; J.C. Woicik; E. Cockayne; H.Y. Lin; G. Hassnain Jaffari and S. Ismat Shah
10. Contributions of First-Principles Calculations to Understanding Structure-Property Relationships in Perovksites
Eric J Cockayne