Novel structures and energy spectra of hydroxylated (Si O2) 8 -based clusters: Searching for the magic (Si O2) 8 O2 H3- cluster

Stefan T. Bromley, E. Flikkema

Research output: Contribution to journalArticlepeer-review

19 Citations (SciVal)

Abstract

The prominent (Si O2) 8 O2 H3- mass peak resulting from the laser ablation of hydroxylated silica, attributed to magic cluster formation, is investigated employing global optimization with a dedicated interatomic potential and density functional calculations. The low-energy spectra of cluster isomers are calculated for the closed shell clusters: (Si O2) 8 O H- and (Si O2) 8 O2 H3- giving the likely global minima in each case. Based upon our calculated cluster structures and energetics, and further on the known experimental details, it is proposed that the abundant formation of (Si O2) 8 O2 H3- clusters is largely dependent on the high stability of the (Si O2) 8 O H- ground state cluster. Both the (Si O2) 8 O2 H3- and (Si O2) 8 O H- ground state clusters are found to exhibit cagelike structures with the latter containing a particularly unusual tetrahedrally four-coordinated oxygen center not observed before in either bulk silica or silica clusters. The bare ground state (Si O2) 8 O2- cluster ion core is also found to have four tetrahedrally symmetric SiO terminations making it a possible candidate, when combined with suitable cations, for extended cluster-based structures/materials.

Original languageEnglish
Article number114303
JournalJournal of Chemical Physics
Volume122
Issue number11
DOIs
Publication statusPublished - 15 Mar 2005

Fingerprint

Dive into the research topics of 'Novel structures and energy spectra of hydroxylated (Si O2) 8 -based clusters: Searching for the magic (Si O2) 8 O2 H3- cluster'. Together they form a unique fingerprint.

Cite this