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Catalyzed Adsorption at Carbon Nanotube Defects: Studies using Multireference Coupled Cluster Methods

EMSL Project ID


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
End Date


Principal Investigator

Hubertus Van Dam
Brookhaven National Laboratory


Hanshi Hu
University of Manchester

Team Members

Niranjan Govind
Pacific Northwest National Laboratory

Jeffrey Hammond
Intel Corporation

Karol Kowalski
Pacific Northwest National Laboratory

Jiri Pittner
Academy of Sciences of the Czech Republic

Related Publications

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
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
Bhaskaran-Nair K, and K Kowalski. 2013. "Bridging single and multireference coupled cluster theories with universal state selective formalism." Journal of Chemical Physics 138(20):204114-1 to 204114-10.
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
Sun H, K Kowalski, K Bhaskaran-Nair, and CK Law. 2013. "Kinetics Study of Reaction CH3N?NH2 + OH by Multireference Second-Order Perturbation Theory and Multireference Coupled-Cluster Theory." Abstract submitted to 8th US National Combustion Meeting, Park City, UT. PNNL-SA-93401.