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Rebecca Nicholls

Dr Rebecca Nicholls
ESPRC Fellow in Materials for Energy Applications

Department of Materials
University of Oxford
16 Parks Road
Oxford OX1 3PH

Tel: +44 1865 273707 (Room 154.30.23)
Tel: +44 1865 273777 (reception)
Fax: +44 1865 273789 (general fax)

Summary of Interests

My research is focused on understanding and improving the properties of functional materials, with an emphasis on energy applications.  I use advanced electron microscopy and quantum mechanical simulations to predict and study the structure and chemistry of materials at the nanoscale.  This information is then used to understand the macroscopic properties of these materials, leading to improvements in existing systems and the design of new materials.  My main areas of current research include:

  • The combination of electron microscopic techniques (EELS, STEM) with modelling (density functional theory, development of software)
  • Carbon nanomaterials, including doped graphene and nanotubes
  • Transparent conducing oxides
  • Materials used in nuclear applications, such as zirconia
  • Catalysts for use in fuel cells

My work is done in collaboration with several research groups within Oxford Materials, Engineering and Chemistry, as well as researchers at Cambridge, UCL, SuperSTEM and Johnson Matthey.

Research Publications

Counting vacancies and nitrogen-vacancy centres in detonated nanodiamond
SLY Chang, AS Barnard, C Dwyer, CB Boothroyd, RK Hocking, E Ōsawa, RJ Nicholls, Nanoscale, 8 (2016) 10548-10552

Vibrational phonon spectroscopy of boron nitride polymorphs: a comparison between theory and experiment
RJ Nicholls, FS Hage, JR Yates, D McCulloch, DM Kepaptsoglou, TC Lovejoy, N Dellby, OL Krivanek, K Refson, QM Ramasse, Microsc. Microanal., 21 (2015) 1469-1470

Electronic Structure Modification of Ion Implanted Graphene: The Spectroscopic Signatures of p- and n-Type Doping
D Kepaptsoglou, TP Hardcastle, CR Seabourne, U Bangert, R Zan, JA Amani, H Hofsäss, RJ Nicholls, RMD Brydson, AJ Scott, QM Ramasse, ACS Nano, 9 (2015) 11398-11407

Crystal structure of the ZrO phase at zirconium / zirconium oxide interfaces
RJ Nicholls, N Ni, S Lozano-Perez, A London, DW McComb, PD Nellist, CRM Grovenor, CJ Pickard, JR Yates, Adv. Eng. Mater., 17 (2015) 211-215

Morphology – composition correlations in carbon nanotubes synthesised with nitrogen and phosphorus containing precursors
RJ Nicholls, Z Aslam, MC Sarahan, AM Sanchez, F Dillon, AA Koos, PD Nellist, N Grobert, Phys. Chem. Chem. Phys., 17 (2015) 2137-2142

Identifying suboxide grains at the metal-oxide interface of a corroded Zr-1.0%Nb alloy using (S)TEM, transmission-EBSD and EELS
J Hu, A Garner, N Ni, A Gholinia, RJ Nicholls, S Lozano-Perez, P Frankel, M Preuss, C Grovenor, Micron, 69 (2015) 35-42

Effects of temperature and ammonia flow rate on the chemical vapour deposition growth of nitrogen-doped graphene
AA Koós, AT Murdock, P Nemes-Incze, RJ Nicholls, AJ Pollard, SJ Spencer, AG Shard, D Roy, LP Biró, N Grobert, Phys. Chem. Chem. Phys., 16 (2014) 19446-19452

WS2 2D Nanosheets in 3D Nanoflowers
A Prabakaran, F Dillon, J Melbourne, L Jones, RJ Nicholls, P Holdway, J Britton, AA Koos, A Crossley, PD Nellist, N Grobert, Chem. Commun., 50, (2014) 12360-12362

The near edge structure of hexagonal boron nitride
NL McDougall, RJ Nicholls, JG Partridge, DG McCulloch, Microsc. Microanal., 20, (2014) 1053-1059

OptaDOS: A Tool for Obtaining Density of States, Core-loss and Optical Spectra from Electronic Structure Codes
AJ Morris, RJ Nicholls, CJ Pickard, JR Yates, Comput. Phys. Commun., 185 (2014) 1477-1485

In situ engineering of NanoBud geometries
RJ Nicholls, J Britton, SS Meysami, AA Koós, N Grobert, Chem. Commun., 49 (2013) 10956-10958

Probing the Bonding in Nitrogen-Doped Graphene using Electron Energy Loss Spectroscopy
RJ Nicholls, AT Murdock, J Tsang, J Britton, TJ Pennycook, AA Koós, PD Nellist, N Grobert, JR Yates, ACS Nano, 7 (2013) 7145-7150

Boron-Mediated Nanotube Morphologies
RJ Nicholls, Z Aslam, MC Sarahan, AA Koos, JR Yates, PD Nellist, N Grobert, ACS Nano, 6 (2012) 7800-7805

Unusual reactivity of visible-light-responsive AgBr-BiOBr heterojunction photocatalysts
L Kong, Z Jiang, HH Lai, RJ Nicholls, T Xian, MO Jones and PP Edwards, J of Catalysis, 293 (2012) 116-125

OptaDOS - a new tool for EELS calculations
RJ Nicholls, AJ Morris, CJ Pickard, JR Yates, J. of Physics: Conf. Ser., 317 (2012) 012062-1-4

Low-loss EELS of 2D boron nitride
RJ Nicholls, JM Perkins, V Nicolosi, DW McComb, PD Nellist, JR Yates, J. of Physics: Conf. Ser., 317 (2012) 012060-1-4

N-SWCNTs production by aerosol-assisted CVD method
AA Koos, F Dillon, RJ Nicholls, L Bulusheva, N Grobert, Chem. Phys. Lett., 538 (2012) 108-111

Tailoring gas sensing properties of multi-walled carbon nanotubes by in-situ modification with Si, P, and N
AA Koós, RJ Nicholls, A Crossley, F Dillon, LP Biró, N Grobert, Carbon, 50 (2012) 2816-23

The near edge structure of cubic boron nitride
DG McCulloch, DWM Lau, RJ Nicholls, JM Perkins, Micron 43 (2012) 43-48

Investigating the Structural, Electronic and Chemical Evolution of B-Doped Multi-Walled Carbon Nanotubes as a Result of Joule Heating
Z Aslam, RJ Nicholls, AA Koos, V Nicolosi, N Grobert, J. Phys. Chem. C, 115 (2011) 25019-25022

Current-Induced Restructuring of N-doped MWCNTs
Z Aslam, RJ Nicholls, R Doole, A Koos, V Nicolosi, N Grobert, Adv. Funct. Mater., 21 (2011) 3933-3937

Two-Dimensional Nanosheets Produced by Liquid Exfoliation of Layered Materials
JN Coleman, M Lotya, A O’Neill, SD Bergin, P King, U Khan, K Young, A Gaucher, S De, RJ Smith, IV Shvets, SK Arora, G Stanton, H-Y Kim, K Lee, GT Kim, GS Duesberg, T Hallam, JJ Boland, JJ Wang, JF Donegan, JC Grunlan, G Moriarty, A Shmeliov, RJ Nicholls, JM Perkins, EM Grieveson, K Theuwissen, DW McComb, PD Nellist, V Nicolosi, Science 331 (2011) 568-571

Direct imaging and chemical identification of the encapsulated metal atoms in bimetallic endofullerene peapods
RJ Nicholls, K Sader, JH Warner, SR Plant, K Porfyrakis, PD Nellist, GAD Briggs, DJH Cockayne, ACS Nano (2010) 4 3943-3948

Processing and Characterisation of Mo6S2I8 Nanowires
M Schnabel, RJ Nicholls, CG Salzmann, D Vengust, D Mihailovic, PD Nellist, V Nicolosi, PCCP 12 (2010) 433-41

A systematic approach to choosing parameters for modelling fine structures in electron energy loss spectroscopy
CR Seabourne, AJ Scott, R Brydson, RJ Nicholls, Ultramicroscopy 109 (2009) 1374

Achieving sub-nanometre particle mapping with energy-filtered TEM
S Lozano-Perez, V de Castro Bernal, RJ Nicholls, Ultramicroscopy 109 (2009) 1217

The effect of structural changes on ELNES for C60
RJ Nicholls, D Nguyen-Manh, DJH Cockayne, S Lazar, Chem. Phys. Lett. 470 (2009) 116

Calculated loss function of C60: The effect of bond length
RJ Nicholls, Ultramicroscopy 108 (2008) 1476

Practical approaches to the accurate modelling of EELS using Density Functional Theory

RJ Nicholls, AJ Scott, J. of Phys.: Conf. Ser. 126 (2008) 012038

How the bond length can affect the C70 DOS and EEL spectra
RJ Nicholls, D Nguyen-Manh, DJH Cockayne, J. of Phys.: Conf. Ser. 126 (2008) 012061

Simulated electron energy loss spectra from a C70 crystal
RJ Nicholls, D Nguyen-Manh, DJH Cockayne, Micron 37 (2006) 449

Modelling of crystalline C60 EEL spectra
RJ Nicholls, D Nguyen-Manh, DJH Cockayne, J. of Phys.: Conf. Ser. 26 (2006) 153

Electron energy loss spectra of C60 and C70 fullerenes
SM Lee, RJ Nicholls, D Nguyen-Manh, DG Pettifor, GAD Briggs, S Lazar, DA Pankhurst, DJH Cockayne, Chem. Phys. Lett. 404 (2005) 206

Energy loss near edge structure study of fullerenes
R J Nicholls, DA Pankhurst, GA Botton, S Lazar, DJH Cockayne, Inst. Phys. Conf. Ser. No 179 (2003) 443

Projects Available

Simulating electron microscopy data from first principles
Dr R J Nicholls / Prof P D Nellist / Prof J R Yates

Modern aberration-corrected electron microscopes combine sub-atomic resolution with the collection of chemical information.  This has been used, for example, to probe individual impurity atoms in graphene by looking at changes in the spectroscopic signal.  Interpreting the chemical information is often aided by computer simulation.  Codes which simulate spectroscopic spectra usually treat the incoming electron as a plane wave, but simulations carried out assuming plane wave illumination do not include information about the probe position and as such are limited in their ability to explain position-dependent data.  Often, the interesting thing about the chemical information is how it changes with position across a material and how that effects the macroscopic properties.  With the growing number of aberration-corrected electron microscopes it is vital to be able to carry out spectroscopic simulations which include the electron beam (i.e. the effects of convergence and position dependence).  This project would developing the theory and modifying a density-functional theory code to include the effects on the beam position.  The code would then be used to interpret experimental data from cutting-edge materials problems such as the oxidation of MoS2 single layer catalysts. 

Also see homepages: Peter Nellist Rebecca Nicholls

Imaging bonding in the electron microscope
Prof P D Nellist, Dr R J Nicholls, Prof J R Yates

Electron ptychography is a newly available mode of imaging in the transmission electron microscope that is somewhat related to holography and can provide very precise measurements of the electrostatic potential in a crystal.  Recent work in Oxford has shown that it can provide a measurement of the charge transfer between boron and nitrogen in a hexagonal boron nitride monolayer. This work demonstrates the potential of ptychography for measuring the effect of bonding on wavefunctions and charge densities in crystals – a field now known as quantum crystallography.  The aim of this work is to develop this method to measure the effects of bonding in a range of different materials, such as compound nanomaterials and transition metal oxides.  It will involve developing the experimental and data processing approaches, and developing methods based on density functional theory modelling to interpret the experimental data.  Projects are available that have either a more experimental emphasis applying the method to a range of materials, or a greater emphasis on developing the theoretical modelling methods to improve how the experimental results can be interpreted.

Also see homepages: Peter Nellist Rebecca Nicholls Jonathan Yates

Also see a full listing of New projects available within the Department of Materials.