The kinetics of doping of LiF with Pb has been described by using ab initio structural modeling methods. By calculating the formation energy of several complexes involving Pb ions (Pb • Li and Pb •• I ) and V ′ Li, it is shown that the presence of charge-balancing vacancies ease the metal incorporation in the crystal. Then, the metal captures the vacancies to form a nal stable complex Pb • Li + V ′ Li−n). These predictions are conrmed by local structure data around Pb ions derived from X-ray Absorption Spectroscopy.
F.d’Acapito, P.Pochet, F.Somma, P.Aloe, R.M.Montereal, M.A.Vincenti, et al. (2013). Lead incorparation mechanism in LiF crystals. APPLIED PHYSICS LETTERS, 102 [10.1063/1.4793751].
Titolo: | Lead incorparation mechanism in LiF crystals | |
Autori: | ||
Data di pubblicazione: | 2013 | |
Rivista: | ||
Citazione: | F.d’Acapito, P.Pochet, F.Somma, P.Aloe, R.M.Montereal, M.A.Vincenti, et al. (2013). Lead incorparation mechanism in LiF crystals. APPLIED PHYSICS LETTERS, 102 [10.1063/1.4793751]. | |
Abstract: | The kinetics of doping of LiF with Pb has been described by using ab initio structural modeling methods. By calculating the formation energy of several complexes involving Pb ions (Pb • Li and Pb •• I ) and V ′ Li, it is shown that the presence of charge-balancing vacancies ease the metal incorporation in the crystal. Then, the metal captures the vacancies to form a nal stable complex Pb • Li + V ′ Li−n). These predictions are conrmed by local structure data around Pb ions derived from X-ray Absorption Spectroscopy. | |
Handle: | http://hdl.handle.net/11590/133864 | |
Appare nelle tipologie: | 1.1 Articolo in rivista |