229 citations · 371 across the 6 of their papers we have counts for
6 papers
DFT-GGA errors in NO chemisorption energies on (111) transition metal surfaces: Possible origins and correction schemes
Xu Huang, Sara E. Mason
Here we investigate whether well-known DFT-GGA errors in predicting the chemisorption energy () of CO on transition metal surfaces manifest in analogous NO chemisorpt…
Spontaneous Formation of Dipolar Metal Nanoclusters
Elizabeth A. Sokol, Sara E. Mason, Valentino R. Cooper +1
The adsorption of Ag and Ag clusters on the -AlO(0001) surface is explored with density functional theory. Within each adsorbed cluster, two different cluster-su…
Structure and dielectric response in the high ferroelectric Bi(Zn,Ti)O-PbTiO solid solutions
Ilya Grinberg, Matthew R. Suchomel, Wojtek Dmowski +4
Theoretical {\em ab initio} and experimental methods were used to investigate the Bi(Zn,Ti)O-(1-)PbTiO (BZT-PT) solid solution. We find that hybridization between Zn…
Orbital-Specific Modeling of CO Chemisorption
Sara E. Mason, Ilya Grinberg, Andrew M. Rappe
We demonstrate that variations in molecular chemisorption energy on different metals, different surface terminations, and different strain conditions can be accounted for by orbita…
Adsorbate-adsorbate interactions and chemisorption at different coverage studied by accurate {\em ab initio} calculations: CO on transition metal surfaces
Sara E. Mason, Ilya Grinberg, Andrew M. Rappe
We use density functional theory (DFT) with the generalized gradient approximation (GGA) and our first-principles extrapolation method for accurate chemisorption energies {[Mason {…
First-principles extrapolation method for accurate CO adsorption energies on metal surfaces
Sara E. Mason, Ilya Grinberg, Andrew M. Rappe
We show that a simple first-principles correction based on the difference between the singlet-triplet CO excitation energy values obtained by DFT and high-level quantum chemistry m…