Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 106, Issue 51, Pages 12376-12385Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp025696s
Keywords
-
Ask authors/readers for more resources
Atomic charge analysis is performed on the basis of electron densities obtained from systematic density functional (DF) cluster calculations on structural fragments from seven different all-siliceous zeolites and two all-silica minerals. Charges and ionicities for these fragments are calculated Using three different charge analysis schemes: Mulliken, Hirshfeld, and Bader methods. The dependency of the ionicty of the Si-O bond on geometric parameters of the clusters is investigated and it is demonstrated that a correlation exists between the Si-O bond length and its ionicty. Ionicities derived from Bader atomic charges were shown to have a trend opposite to that of ionicities derived from Mulliken and Hirshfeld charges. A simple model is proposed to account for these differences, demonstrating that these opposing trends may he reconciled. The results also suggest a possible link between Si-O bond ionicity and the energetic stability of the corresponding bulk silica polymorph.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available