The behavior and the evolution of an exciton in imperfect and impure polyethylene (PE) were analyzed. It was found that the exciton becomes weakly self-trapped in a narrow interchain pocket comprised between two gauche defects. The evolution of an exciton trapped on three common chemical defects found in polyethylene was studied by ab initio simulations to understand the fate of an electron-hole pair in the impure case. Ab initio simulations lead to predict three different outcomes such as trapping, nonradiative recombination and homolithic bond-breaking.
Trapping of excitons at chemical defects in polyethylene / Ceresoli, D.; Tosatti, E.; Scandolo, S.; Santoro, Giuseppe E.; Serra, S.. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 121:13(2004), pp. 6478-6484. [10.1063/1.1783876]
Trapping of excitons at chemical defects in polyethylene
Tosatti, E.;Santoro, Giuseppe E.;
2004-01-01
Abstract
The behavior and the evolution of an exciton in imperfect and impure polyethylene (PE) were analyzed. It was found that the exciton becomes weakly self-trapped in a narrow interchain pocket comprised between two gauche defects. The evolution of an exciton trapped on three common chemical defects found in polyethylene was studied by ab initio simulations to understand the fate of an electron-hole pair in the impure case. Ab initio simulations lead to predict three different outcomes such as trapping, nonradiative recombination and homolithic bond-breaking.| File | Dimensione | Formato | |
|---|---|---|---|
|
Ceresoli_JCP06478_polietilene_2004.pdf
non disponibili
Licenza:
Non specificato
Dimensione
242.27 kB
Formato
Adobe PDF
|
242.27 kB | Adobe PDF | Visualizza/Apri Richiedi una copia |
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
