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Non-adiabatic molecular dynamics investigation of the size dependence of the electronic relaxation in polyacenes
| Content Provider | Hyper Articles en Ligne (HAL) |
|---|---|
| Author | Posenitskiy, Evgeny Rapacioli, Mathias Lepetit, Bruno Lemoine, Didier Spiegelman, Fernand |
| Copyright Year | 2019 |
| Abstract | The Tully’s fewest switches surface hopping algorithm is implemented within the framework of the time-dependent density functional based tight binding method (TD-DFTB) to simulate the energy relaxation following absorption of a UV photon by polycyclic aromatic hydrocarbons (PAHs). This approach is used to study the size effect on the ultrafast dynamics in excited states for a special class of PAH species called polyacenes. We determine the dynamical relaxation times and discuss the underlying mechanisms. Our results show that there is a striking alternation in decay times of the brightest singlet state for neutral polyacenes with 3 to 6 aromatic cycles. The alternation corresponds to an order-of-magnitude variation between roughly 10 and 100 fs and is correlated with a qualitatively similar alternation of energy gaps between the brightest state and the state lying just below in energy. |
| Related Links | https://hal.science/hal-02156273v2/file/PCCP_postprint_posenitskiy2019.pdf |
| ISSN | 14639076 |
| e-ISSN | 14639084 |
| DOI | 10.1039/C9CP00603F |
| Journal | Physical Chemistry Chemical Physics |
| Issue Number | 23 |
| Volume Number | 21 |
| Language | English |
| Publisher | HAL CCSD Royal Society of Chemistry |
| Publisher Date | 2019-01-01 |
| Access Restriction | Open |
| Subject Keyword | or physical chemistry Chemical Sciences Theoretical and |
| Content Type | Text |
| Resource Type | Article |
| Subject | Physics and Astronomy Physical and Theoretical Chemistry Chemical Engineering |
