0181352 - UFCH-W 20020007 RIV DE eng J - Článek v odborném periodiku
Spuhler, P. - Holthausen, M. C. - Nachtigallová, Dana - Nachtigall, Petr - Sauer, J.
On the Existence of Cu(I) Dimers in ZSM-5 - A Computational Study.
Chemistry - A European Journal. Roč. 8, č. 9 (2002), s. 2099-2115. ISSN 0947-6539. E-ISSN 1521-3765
Grant CEP: GA MŠMT LN00A032
Výzkumný záměr: CEZ:AV0Z4040901
Klíčová slova: copper * density functional calculations * ion pairs
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 4.238, rok: 2002

The siting and coordination of Cu1 pairs in zeolite ZSM-5 have been studied by means of a combined quantum mechanics/interatomic potential function technique. A missing Cu1-Cu1 interaction potential term in the force field has been parameterized. Several distinct coordination sites for Cu1 pairs have been identified within the ZSM-5 framework. The excitation and emission energies for the singlet-triplet transition of the Cu1 pairs have been studied.
Trvalý link: http://hdl.handle.net/11104/0077934