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Fully coordinated silica nanoclusters: (SiO2)(N) molecular rings

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. Green open access

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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.ucl.ac.uk/id/eprint/702853
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