| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5379538 | Chemical Physics Letters | 2015 | 7 Pages |
Abstract
- Ethanol decomposition on a platinum cluster is examined by ab initio MD simulation.
- CH3CO fragments have large positive value of Mulliken charge in methylene carbon.
- Large deviation in Mulliken charge of two carbons induces CC bond dissociation.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Yasushi Shibuta, Kohei Shimamura, Rizal Arifin, Fuyuki Shimojo,