Logo of Science Foundation Ireland  Logo of the Higher Education Authority, Ireland7 CapacitiesGPGPU Research Projects
Ireland's High-Performance Computing Centre | ICHEC
Home | News | Infrastructure | Outreach | Services | Research | Support | Education & Training | Consultancy | About Us | Login

Publication

Title:Interdigitating Organic Bilayers Direct the Short Interlayer Spacing in Hybrid Organic–Inorganic Layered Vanadium Oxide Nanostructures
Authors:G. Gannon, C. O’Dwyer, J. A. Larsson, and D. Thompson, 2011
Abstract: Layered metal oxides provide a single-step route to sheathed superlattices of atomic layers of a variety of inorganic materials, where the interlayer spacing and overall layered structure forms the most critical feature in the nanomaterials’ growth and application in electronics, health, and energy storage. We use a combination of computer simulations and experiments to describe the atomic-scale structure, dynamics and energetics of alkanethiol-intercalated layered vanadium oxide-based nanostructures. Molecular dynamics (MD) simulations identify the unusual substrate-constrained packing of the alkanethiol surfactant chains along each V2O5 (010) face that combines with extensive interdigitation between chains on opposing faces to maximize three-dimensional packing in the interlayer regions. The findings are supported by high resolution electron microscopy analyses of synthesized alkanethiol-intercalated vanadium oxide nanostructures, and the preference for this new interdigitated model is clarified using a large set of MD simulations. This dependency stresses the importance of organic–inorganic interactions in layered material systems, the control of which is central to technological applications of flexible hybrid nanomaterials.
ICHEC Project:Computer-aided design of controllable interfaces for nanoelectronics
Publication:Journal of Physical Chemistry B, 2011, 115 (49), pp 14518–14525 10.1021/jp207709c
URL: http://pubs.acs.org/doi/abs/10.1021/jp207709c
Status: Published

return to publications list