Screening heteroatom distributions in zeotype materials using an effective Hamiltonian approach: the case of aluminogermanate PKU-9

We introduce a method to allow the screening of large configurational spaces of heteroatom distributions in zeotype materials. Based on interatomic potential calculations of configurations containing up to two heteroatoms per cell, we parameterize an atomistic effective Hamiltonian to describe the e...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2018, Vol.2 (26), p.1847-1855
Hauptverfasser:	Arce-Molina, Jorge, Grau-Crespo, Ricardo, Lewis, Dewi W, Ruiz-Salvador, A. Rabdel
Format:	Artikel
Sprache:	eng
Schlagworte:	Aluminum Screening
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!