Catalyzed Adsorption at Carbon Nanotube Defects: Studies using Multireference Coupled Cluster Methods
EMSL Project ID
47720
Abstract
In this project we apply the recently developed multireference coupled cluster capabilities in NWChem to the study of physical and chemical processes in the adsorption of gas molecules to carbon nanotubes. These processes have experimentally been shown to affect the conductance of the nanotubes raising the prospect that they could be used as gas sensors. However, controversy reigns over how the gas molecules interact with the nanotubes. It has been suggested that defects play an essential role. The multireference coupled cluster method allows highly accurate studies o these interactions.
Project Details
Start Date
2013-01-16
End Date
2013-10-18
Status
Closed
Released Data Link
Team
Principal Investigator
Co-Investigator(s)
Team Members
Related Publications
Modeling Excited States in TiO2 Nanoparticles: On the Accuracy of a TD-DFT Based Description
Berardo E, H Hu, SA Shevlin, SM Woodley, K Kowalski, and MA Zwijnenburg. 2014. "Modelling Excited States in TiO2 Nanoparticles; on the Accuracy of a TD-DFT Based Description." Journal of Chemical Theory and Computation 10(3):1189-1199. doi:10.1021/ct4010273
Excitation Energies with Cost-Reduced Variant of the Active-Space EOMCCSDT Method: The EOMCCSDt-3̅ Approach
Hu H, and K Kowalski. 2013. "Excitation energies with cost-reduced variant of the active-space EOMCCSDT method: the EOMCCSDt-(3) over-bar approach." Journal of Chemical Theory and Computation 9(11):4761-4768. doi:10.1021/ct400501z
Coupled cluster calculations on TiO2 nanoclusters
Berardo E, H Hu, K Kowalski, and MA Zwijnenburg. 2013. "Coupled cluster calculations on TiO2 nanoclusters." Journal of Chemical Physics 139(6):Article No. 064313. doi:10.1063/1.4817536