Bromley, ST;
Zwijnenburg, MA;
Maschmeyer, T;
(2003)
Fully coordinated silica nanoclusters: (SiO2)(N) molecular rings.
PHYS REV LETT
, 90
(3)
, Article 035502. 10.1103/PhysRevLett.90.035502.
![[thumbnail of 702853.pdf]](https://discovery-pp.ucl.ac.uk/style/images/fileicons/application_pdf.png) Preview |
PDF
702853.pdf Download (117kB) |
Abstract
A new form of finite silica with edge-sharing SiO2 units connected in a ring is proposed. High-level density-functional calculations for (SiO2)(N), N = 4-14, show the rings to be energetically more stable than the corresponding (SiO2)(N) linear chains for N > 11. The rings display frequency modes in remarkable agreement with infrared bands measured on dehydrated silica surfaces indicating their potential as models of strained extended silica systems. Silica rings, if synthesized, may also be useful precursors for new bulk-silica polymorphs with tubular or porous morphologies.
| Type: | Article |
|---|---|
| Title: | Fully coordinated silica nanoclusters: (SiO2)(N) molecular rings |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1103/PhysRevLett.90.035502 |
| Publisher version: | http://dx.doi.org/10.1103/PhysRevLett.90.035502 |
| Language: | English |
| Additional information: | © 2003 The American Physical Society |
| Keywords: | DEHYDROXYLATED SILICA, STRAINED RINGS, AB-INITIO, SURFACE, CLUSTERS, CHEMISORPTION, SITES |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/702853 |
Archive Staff Only
 |
View Item |
