Dr Michelle JS Spencer
Lecturer, Head of Computational Materials Chemistry
Faculty of Science, Technology and Engineering
School of Molecular Sciences
Department of Chemistry
La Trobe Institute for Molecular Science
Physical Sciences 3, Room 116,
Melbourne (Bundoora)
Qualifications
PhD, BSc(Hons)
Membership of professional Associations
MRACI CChem
Area of study
Chemistry
Nanotechnology
Brief Profile
Dr Spencer’s research expertise is in the area of materials and nanostructures for applications in electronic devices, gas sensors and batteries. In particular she specialises in using density functional theory and ab initio molecular dynamics simulations to determine the structure, dynamic properties and surface reactions of these materials. Before joining La Trobe University in 2011, she held a Senior Research Fellow position at RMIT University.
Grants & Awards
- La Trobe University eResearch Grant 2011 (CI)
- La Trobe University Faculty of Science, Technology and Engineering Project Grant 2011 (CI)
- RMIT Emerging Researcher Grant 2007 (CI)
- ARC Discovery Grant 2006-2010 (RF)
- RMIT Summer Research Internship 2006 (CI)
- RMIT Emerging Researcher Grant 2006 (PI)
- Prize for Best Poster, The Tenth Australian Molecular Modelling Conference, Perth, Australia, 2006
- Prize for Best Poster, The Sixth Australian Molecular Modelling Conference, Melbourne, Australia, 2000
- Australian Postgraduate Award, La Trobe University, 1997-2000
- D.M. Myers University Medal, La Trobe University, 1996
- Max O’Connor Honours Year Prize in Chemistry, La Trobe University, 1996
- Michael Grant Third Year Prize in Chemistry, La Trobe University, 1995
Research interests
Chemical structure and energetics
- Desity functional theory modelling of materials and nanomaterials
Materials and surface science
- Nanomaterials
Semiconductor materials and devices
- Please contact me to discuss a topic. Surface and materials chemistry
- Please contact me to discuss a topic.
Teaching Units
CHE2 Biological and Bioinorganic Chemistry
CHE2 Medicinal Chemistry
CHE3 Materials Modelling
CHE3 Molecular Design (computational chemistry)
CHE3 Organometallics
Coordination
CHE1GEN General Principles of Chemistry
CHE2NAC Nanochemistry
CHE2NAN Nanotechnology Laboratory Program
For unit descriptions refer to http://www.latrobe.edu.au/chemistry/students/chemsubjects.html
Recent Publications
Scholarly Book Chapters
- M.J.S. Spencer, “Density functional theory modeling of ZnO for gas sensor applications”, Chemical Sensors, Vol. 1, Series II: Chapter 5, G. Korotcenkov, Ed., Momentum Press (2012) ISBN 978-1-60650-309-6. (Invited Review, peer reviewed)
- I. Yarovsky, M.J.S. Spencer, I.K. Snook, "Metal Surfaces and Interfaces: Properties from Density Functional Theory", in Computational Methods for Large Systems: Electronic Structure Approaches for Biotechnology and Nanotechnology, J.R. Reimers, Ed., Wiley (2011) ISBN: 978-0-470-48788-4. (Invited Review, peer reviewed)
Refereed Journal Articles
- M.J.S. Spencer, Kester W.J. Wong, Irene Yarovsky, “Surface defects on ZnO nanowires: implications for design of sensors”, J. Phys.: Condens. Matter 24 (2012) 305001.
- M.J.S. Spencer, T. Morishita, I.K. Snook, “Reconstruction and Electronic Properties of Silicon Nanosheets as a Function of Thickness”, Nanoscale 4 (2012) 2906.
- M.J.S. Spencer, “Gas sensing applications of 1D-nanostructured zinc oxide: Insights from density functional theory calculations”, Prog. Mater. Sci. 57 (2012) 437-486.
- K.W.J. Wong, M.R. Field, J.Z. Ou, K. Latham, M.J.S. Spencer, I. Yarovsky, K. Kalantar-zadeh, “Interaction of hydrogen with ZnO nanopowders—evidence of hydroxyl group formation”, Nanotechnology 23 (2012) 015705.
- M.J.S. Spencer, T. Morishita, M. Mikami, I.K. Snook, Y. Sugiyama, H. Nakano, “The Electronic and structural properties of novel organomodified Si nanosheets”, Phys. Chem. Chem. Phys. 13 (2011) 15418.
- T. Morishita, M.J.S. Spencer, S.P. Russo, I.K. Snook M. Mikami, "Surface reconstruction of ultrathin silicon nanosheets", Chem. Phys. Lett. 506 (2011) 221.
- M.J.S. Spencer, I. Yarovsky, W. Wlodarski, K. Kalantar-zadeh, "Interaction of hydrogen with zinc oxide nanorods: why the spacing is important", Nanotechnology 22 (2011) 135704.
- T. Morishita, S.P. Russo, I.K. Snook, M.J.S. Spencer, K. Nishio, M. Mikami, "First-principles study of structural and electronic properties of ultrathin silicon nanosheets", Phys. Rev. B 82 (2010) 045419.
- M. Breedon, M.J.S. Spencer, I. Yarovsky, "Adsorption of NO2 on Oxygen Deficient ZnO(2110) for Gas Sensing Applications: A DFT Study", J. Phys. Chem. C 114 (2010) 16603-16610.
- M.J.S. Spencer, I. Yarovsky, "ZnO nanostructures for gas sensing: interaction of NO2, NO, O and N with the ZnO(1010) Surface", J. Phys. Chem. C 114 (2010) 10881-10893.
- M.J.S. Spencer, K.W.J. Wong, I. Yarovsky, "Density Functional Theory Modelling of ZnO(10 Ī 0) and ZnO(2 Ī Ī 0) surfaces: structure, properties and adsorption of N2O", Mat. Chem. Phys. 119 (2010) 505-514.
- M. Breedon, M.J.S. Spencer, I. Yarovsky, "Adsorption of NO and NO2 on the ZnO(2 Ī Ī 0) surface: A DFT study", Surf. Sci. 603 (2009) 3389-3399.
- M. Breedon, M.J.S. Spencer, I. Yarovsky, "Adsorption of atomic nitrogen and oxygen on ZnO(2Ī Ī0) surface: a DFT study", J. Phys.: Condens. Matter 21 (2009) 144208-144217.
- M.J.S. Spencer, N. Todorova, I. Yarovsky, "H2S dissociation on the Fe(100) surface: an ab initio molecular dynamics study", Surf. Sci. 602 (2008) 1547-1533.
- M.J.S. Spencer, I. Yarovsky, "Ab initio molecular dynamics study of H2S dissociation on the Fe(110) surface", J. Phys. Chem. C 111 (2007) 16372-16378.
- N. Todorova, M.J. S. Spencer, I. Yarovsky, "Ab initio study of S dynamics on iron surfaces", Surf. Sci. 601 (2007) 665-671.
- M.J.S. Spencer, I.K. Snook, I. Yarovsky, "Effect of S arrangement on Fe(110) properties at 1/3 monolayer coverage: a DFT study", J. Phys. Chem. B 110 (2006) 956-962.
- S.G. Nelson, M.J.S. Spencer, I.K. Snook, I. Yarovsky, “Effect of sulfur on surface and interface properties of Fe(100): a DFT study”, Surf. Sci. 590 (2005) 63-75.
- M.J.S Spencer, I.K. Snook, I. Yarovsky, “Effect of sulfur coverage on Fe(110) adhesion: a DFT study”, J. Phys. Chem. B 109 (2005) 10204-10214.
- M.J.S Spencer, I.K. Snook, I. Yarovsky, “Coverage-dependent adsorption of atomic sulfur on Fe(110): a DFT study”, J. Phys. Chem. B 109 (2005) 9604-9612.
- T.A. Colson, M.J.S. Spencer, I. Yarovsky, “A DFT study of the perovskite and hexagonal phases of BaTiO3”, Computational Materials Science 34 (2005) 157-165.
- M.J.S Spencer, I.K. Snook, I. Yarovsky, “Effect of sulfur impurity on Fe(110) adhesion: a DFT study”, J. Phys. Chem. B 108 (2004) 10965-10972.
- M.J.S. Spencer, G.L. Nyberg, “Adsorption of silane and methylsilane on gold surfaces”, Surf. Sci. 573 (2004) 151-168.
- N.A. Benedek, M.J.S. Spencer, K. Latham, I. Yarovsky, “Hydrogen bonding in mixed ligand copper organophosphonates”, Chem. Phys. Lett. 378 (2003) 400-405.
- M.J.S. Spencer, G.L. Nyberg, “Adsorption of methylsilane on copper surfaces”, Surf. Sci. 543 (2003) 162-184.
- M.J.S. Spencer, A. Hung, I.K. Snook, I. Yarovsky, “Sulfur adsorption on Fe(110): a DFT study”, Surf. Sci. 540 (2003) 420-430.
- H.C. Lay, M.J.S. Spencer, E. Evans, I. Yarovsky, “Molecular simulation study of polymer interactions with silica particles in aqueous solution”, J. Phys. Chem. B 107 (2003) 9681-9691.
- M.J.S. Spencer, A. Hung, I.K. Snook, I. Yarovsky, “Iron surfaces: pathways to interfaces”, Surf. Rev. Lett. 10 (2003) 169-174.
- M.J.S. Spencer, A. Hung, I.K. Snook, I. Yarovsky, “Further studies of iron adhesion: (111) surfaces”, Surf. Sci. 515 (2002) L464-L468.
Older Publications
Research projects
Our research uses a computer modelling approach to investigate the structure, properties and dynamical processes of different materials and nanostructures. Methods:
- density functional theory
- ab initio molecular dynamics
- classical molecular dynamics
Current interest in nanomaterials is enormous. With the discovery of a wide variety of novel nanostructured shapes and forms, from nanowires to nanotubes and nanosheets, it has raised the question about how these materials can be used in current or new technological areas. In order to realise the full potential of such materials an understanding of their properties, including their surface chemistry, is essential. Our research employs computer modelling to examine different nanostructured materials, with the focus being on materials for gas sensing and electronic device applications. Below are some examples of current projects.
Novel Metal Oxide Nanostructures for Gas Sensing The World Health Organization has acknowledged that air pollution is a major environmental health problem affecting everyone. Hence, better detection of pollutant gases is needed to improve human health and safety. Nanostructures of metal oxides are a class of materials that are of considerable interest due to their cheap synthesis methods and highly novel shapes and structures. Such properties make them extremely promising candidates for building blocks in fabricating nanodevices for gas or biological sensing and catalysis. We use density functional theory calculations to investigate the gas-sensor surface reactions and to steer experimental development of these materials as gas sensing devices. This project is in collaboration with researchers at RMIT University.
Nanoscale Silicon for Advanced Electronic Devices Silicon is one of the most important elements is our current society, forming the basis of most semiconducting electronic devices. As the drive to enhance our current technological capabilities and to miniaturize device sizes intensifies, it is imperative to find materials and structures that meet the new demands. The discovery of novel nanoscale forms of silicon and their unique properties makes them extremely promising materials to assist in enhancing current technologies as well as opening up new application areas in gas and biological sensor fields. Using a comprehensive molecular modelling approach, this work provides critical information needed to realise the full potential of these nanomaterials. This project is in collaboration with researchers at the National Institute of Advanced Industrial Science and Technology (AIST) Japan, RMIT University, CSIRO (Melbourne) and Toyota Central R&D Labs, Japan.