Stability and geometry of silica nano-ribbons (SNRs): a first-principles study

• Published in: Physical chemistry chemical physics : PCCP Vol. 18; no. 31; pp. 21825 - 21832
• Main Authors: Fang, C. M, van Blaaderen, A, van Huis, M. A
• Format: Journal Article
• Language: English
• Published: England 21.08.2016
• Subjects: Band structure of solids; Energy gap; Flexibility; Mathematical analysis; Nanostructure; Ribbons; Silicon dioxide; Stability
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/c6cp03913h

Silica based materials are attractive because of their versatility and their unique structures and properties, which have led to numerous applications of silica in a range of fields. Recently, various low-dimensional silica materials have been synthesized experimentally. Here we present a first-principles study on the geometry and stability of novel low-dimensional silica nano-ribbons (SNRs) using density-functional theory (DFT) with van der Waals interactions (optB88-vdW). SNRs of various widths with different surface groups, and with the geometry of hexagonal rings and squares, were taken into consideration. An atomically flat ribbon with mixing squares and rings is also included. The calculations showed high stability for the single layer and bilayer silica ribbons, both containing hexagonal rings. The calculations also revealed a high flexibility of silica chains. The local structure and chemical bonding were carefully analyzed. Electronic band structure calculations showed an insulating nature of the SNRs with energy gaps of about 5.0 to 6.0 eV, which are determined by nonbonding and anti-bonding O 2p states. First-principles simulations predict a high stability of one-dimensional silica nano-ribbons (SNRs) with versatile structures, posing a challenge for experimental synthesis.