Design and simulation of hybrid nanostructures (Nano)
Project Overview
Grid technology will enable the design and simulation of hybrid nanostructures to a level hitherto impossible. This project will produce a major leap forward, by forming a bridge between ab initio electronic structure calculations, nanoscale transport and molecular electronics. Devices and materials relevant to current and future industrial needs will be modelled and results will be used to initiate precompetitive industry-based research projects. The NW skill base will be enhanced by a new degree scheme in e-science.
Objectives
This project is partly aimed at developing a state-of-the-art suite of simulation tools, capable of predicting material-specific properties of hybrid nanostructures. This new capability will lead to a database of tight binding parameters for materials and their interfaces, which can be used to predict and optimise the properties of nanostructures of arbitrary complexity.
In parallel with this over-arching activity, a number of new projects will be tackled, examples of which include:
- Developing a theory of superconducting and ferromagnetic proximity effects in carbon nanotubes and hybrid metallic nanostructures
- Developing a theory of how the proximity to step edges on a semiconductor surface can be used to organize nanotubes
- Understanding the effects of docking molecules on transport through nanotubes
- Modelling transport through single molecules of immediate interest to experimental programmes in QinetiQ and elsewhere, including conductance through monomolecular arrays
- Investigating quantum properties of polyacene crystals, which are currently the subject of intense worldwide investigation
Publications
C. Wang, M. R. Bryce, J. Gigon, G. J. Ashwell, I. Grace and C. J. Lambert, Synthesis and Properties of Functionalized 4 nm Scale Molecular Wires with Thiolated Termini for Self-Assembly onto Metal Surfaces, J. Org. Chem. 73, 4810 (2008)
G. J. Ashwell, P. Wierzchowiec, L. J. Phillips, C. J. Collins, J. Gigon, B. J. Robinson, C. M. Finch, I. Grace, C. J. Lambert, P. D. Buckle, K. Ford, B. J. Woode and I. R. Gentlee, Functional molecular wires, Phys. Chem. Chem. Phys.,10, 1859-1866, (2008)
C. M. Finch, S. Sirichantaropass, S. W. Bailey, I. M. Grace, V. M. Garcia-Suarez, C. J. Lambert, Conformation dependence of molecular conductance: chemistry versus geometry, J. Phys. Cond. Matt. 20, 022203 (2008)
R C Hoft, M J Ford, V M Garcia-Suarez, C J Lambert and M B Cortie, The effect of stretching thiyl- and ethynyl-Au molecular junctions, J. Phys. Condens. Matt. 20 025207 (2008)
P. Rakyta, L. Oroszlany, A. Kormanyos, C.J. Lambert and J. Cserti, Theory of Snake States in Graphene, Phys. Rev. B Rapid Communications 77 081403 (2008)
I. Amanatidis, S.W. Bailey and C.J. Lambert, Carbon nanotube electron windmills: a novel design for nano-motors, Phys. Rev. Lett. 100 256802 (2008)
V.M. Garcia-Suarez, T. Kostyrko, S. Bailey, C.J. Lambert and B. Bulka, Study of the transport properties of a molecular junction as a function of the distance between the leads, Phys. Stat. Sol. B244 2443 (2007)
S.W.D. Bailey and C J Lambert, The electronic transport properties of N@C-60@(n, m) carbon nanotube peapods. Physica E 40 99 (2007)
I. Kyriakou, J. H. Jefferson, G. Giavaras, M. Fearn and C. J. Lambert, Momentum filter using resonant Zener tunnelling, Phys. Rev. B76 045316 (2007)
S. Athanasopoulos, S. W. Bailey, J. Ferrer, V. M. García Suarez, C.J. Lambert, A.R. Rocha and S. Sanvito, Magnetoresistance of nickel-contacted carbon nanotubes, J. Condens. Matter Phys. 19 42201 (2007)
X. Zeng, C. Wang, M.R. Bryce, A.S. Batsanov, S. Sirichantaropass, V.M. Garcia-Suarez, C.J. Lambert and I. Sage, A Functionalized 8 nm Long Aryleneethynylene Molecular Wire with Alkyne Termini, European J. Org. Chem. 31 5244 (2007)
G. Giavaras, J.H. Jefferson, M. Fearn and C.J. Lambert, Generation of EPR pairs and interconversion of static and flying electron spin qubits, Phys. Rev. B76 245328 (2007)
G. Giavaras, J.H. Jefferson, M. Fearn, T. Ashley and C.J. Lambert, Singlet-triplet filtering and entanglement in a quantum dot structure, Phys. Rev. B 75, 085302 (2007) (also February 2007 issue of Virtual Journal of Quantum Information)
G. Giavaras, J.H. Jefferson, M. Fearn, T. Ashley and C.J. Lambert, Quantum wire formation in bevel-etched heterostructures, Semicond. Sci. Technol, 22 1025 (2007)
L. Oroszlany, A. Kormanyos, J. Koltai, J. Cserti and C.J. Lambert, Non-thermal broadening in the conductance of double quantum dot structures, Phys. Rev. B76 045318 (2007)
S. Sirichantaropass, V.M. Garcia-Suarez, and C.J. Lambert, Electronic properties of alkali- and alkaline-earth-intercalated silicon nanowires, Phys. Rev. B75 075328 (2007)
C. Wang, I. Grace, M. R. Bryce, C. J. Lambert, Electrical characterisation of 7 nm long conjugated molecular wires: experimental and theoretical studies, Nanotechnology 18 044005 (2007)
G. Giavaras, J.H. Jefferson, A. Ramsak, T.P. Spiller, and C.J. Lambert, Quantum entanglement generation with surface acoustic waves, Phys. Rev. B 74 195341 (2006) (also December 11, 2006 issue of Virtual Journal of Nanoscale Science & Technology)
V. M. Garcia-Suarez, J. Ferrer and C.J. Lambert, Tuning the electrical conductivity of nanotube-encapsulated metallocene wires, Phys. Rev. Lett. 96 106804 (2006)
A. Kormanyos, Z. Kaufmann, J. Cserti, C.J. Lambert, Quantum-classical correspondence in the wavefunctions of Andreev Billiards, Phys. Rev. Lett. 96 237002 (2006)
G. J. Ashwell, B. Urasinska, C. Wang, M. R. Bryce, Iain Grace and C. J. Lambert, Single-molecule electrical studies on a 7 nm long molecular wire, Chem. Comm. (45): 4706 (2006)
V. M. Garcia-Suarez, J. Ferrer and C. J. Lambert, Strongly correlated electron physics in nanotube-encapsulated metallocene chains, Phys. Rev. B74 205421 (2006)
W. Haiss, C. Wang, I. Grace, A. S. Batsanov, D. J. Schiffrin, S.J. Higgins, M.R. Bryce, C.J. Lambert and R. J. Nichols, Precision control of single-molecule electrical junctions, Nature Materials, 5 995 (2006)
Z. Kaufmann, A. Kormanyos, J. Cserti and C.J. Lambert, Quantized invariant tori in Andreev billiards of mixed phase Space, Phys. Rev. B73 214526 (2006)
P.K. Polinak, C.J. Lambert, J. Koltai and J. Cserti, Andreev drag effect via magnetic focusing in normal-superconductor nanojunctions, Phys. Rev. B. 74 132508 (2006)
P. Major, V.M. Garcia-Suarez, S. Sirichantaropass, J. Cserti, C.J. Lambert, J. Ferrer and G. Tichy, Non-universal behavior of conductance oscillations in monovalent atomic wires, Phys. Rev. B. 73, 045421 (2006) (also appearing in January 30, 2006 issue of Virtual Journal of Nanoscale Science & Technology)
T.A. Papadopoulos, I.M. Grace and C.J. Lambert, Control of electron transport through Fano resonances in molecular wires, Phys. Rev. B74 193306 (2006)
D. Gunlycke, J.H. Jefferson, C.J. Lambert, G. Pettifor and G.A.D. Briggs, Zener quantum dot spin filter in a carbon nanotube, J. Phys. Condens. Matt. 18 S843-S849 (2006)
A.R. Rocha, V.M. Garcia-Suarez, S. Bailey, C. Lambert, S.Sanvito and J. Ferrer, Spin and molecular electronics in atomically-generated orbital landscapes, Phys. Rev. B73 085414 (2006) (also appearing in February 27, 2006 issue of Virtual Journal of Nanoscale Science & Technology)
D. Gunlycke, C.J. Lambert, S.W.D. Bailey, G. Pettifor, G.A.D. Briggs and J.H. Jefferson, Bandgap modulation of narrow-gap carbon nanotubes in a transverse electric field, Europhys. Lett., 73 (5), 759 (2006)
V. M. Garcia-Suarez, A.R. Rocha, S.W. Bailey, C.J. Lambert, S.Sanvito and J. Ferrer, Conductance oscillations in zigzag platinum chains, Phys. Rev. Lett. 95, 256804 (2005) (also appearing in December 26, 2005 issue of Virtual Journal of Nanoscale Science & Technology).
V. M. Garcia-Suarez, A. R. Rocha, S. W. Bailey, C. J. Lambert, S. Sanvito, J. Ferrer, Single channel conductance of H2 molecules, Phys. Rev. B 72 045437 (2005).
A. Reily Rocha, V.M. Garcia-Suarez, S.W. Bailey, C.J. Lambert, J. Ferrer and S. Sanvito, Towards molecular spintronics, Nature Materials 4, 335 (2005).