| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394280 | Computational and Theoretical Chemistry | 2013 | 10 Pages |
Abstract
⺠We compare different density functionals for usage with MeS/Au systems. ⺠We conduct calculations on MeS/Au systems modeled as periodic slabs. ⺠We conduct DFT, coupled cluster and MRMP2 calculations on MeS/Au clusters. ⺠Different density functionals provide different potential surfaces and site stability predictions. ⺠PBE, PW91, M06 and TPSSh yield results best matching the references.
Related Topics
Physical Sciences and Engineering
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Physical and Theoretical Chemistry
Authors
Fulvio Ciriaco, Fabio Mavelli, Luigi Cassidei,