We are studying the electronic structures of new and advanced materials. We are using synchrotron radiation to perform soft x-ray emission and absorption spectroscopy of systems like biomaterials, superconductors and transition metal compounds.
Dr. Janay MacNaughton
- University of Lethbridge
B.Sc. in Physics
- University of Saskatchewan
Ph.D. in Physics
- Stanford Synchrotron Radiation Laboratory (SSRL)
Post-doctoral researcher with Dr. Anders Nilsson's group
Started September 2006
Applications Manager with KLA-Tencor (Hopewell, NY)
Electronic Structure of DNA and Related Biomaterials
The electronic structures of the nucleobases, 5-fluorouracil compounds, DNA, metallic DNA, and samples of boron nitride are investigated. Soft x-ray absorption (XAS) and emission (XES) spectroscopy using synchrotron radiation are used to probe the unoccupied and occupied partial densities of electronic states, respectively. Hartree-Fock and density functional theory calculations have been included to compare with experimental results.
A systematic approach to understanding the complicated electronic structure of DNA and metallic DNA systems is to initially examine smaller components. Detailed experiment and theory for both absorption and emission spectroscopy was performed for the nucleobases and 5-fluorouracil compounds. Main transitions in the XAS and XES spectra are identified. X-ray spectroscopy has proven to be extremely sensitive to changes in the environment of various DNA samples. The local chemical environment plays an important role in determining the electronic structure of DNA. In agreement with previous results indicating metallic DNA is more efficient at the transfer of electrons than DNA, XES measurements reveal that there are a higher number of charge carriers in the metallic system. Both liquid and powder samples of (Ni)·M-DNA are found to have a high spin Ni(II) configuration. The drying process significantly alters the electronic structure of the metallic DNA sample. A comparison of high quality single crystals and thin films of boron nitride found that differences between the electronic structures of the nanocrystalline films and the single crystal samples exist, and the surface roughness of the substrate plays an important role in determining the structure of the resulting deposited film.
- JSPS Summer Program Fellowship
- NSERC Post-doctoral Fellowship
- CISR Student Poster Prize at the CLS Annual Users' Meeting
- William Rowles Fellowship
- University Graduate Scholarship
- Herzberg Fellowship
1. A comparative theoretical and experimental study of the radiation induced decomposition of Glycine
R.G. Wilks, J.B. MacNaughton, H.-B. Kraatz, T. Regier, R.I.R. Blyth, and A. Moewes J. Phys. Chem. A 113, 5360-5366 (2009).
2. The attachment of Amino Fragment to purine: Inner-shell structures and spectra
S. Saha, F. Wang, J.B. MacNaughton, A. Moewes, and D.P. Chong, Journal of Synchrotron Radiation 15, 151-157 (2008).
3. Optical XAFS of ZnO Nanowires at the Zn K-edge and Related Phenomena
F. Heigl, X.H. Jeff Sun, S. Lam, T.-K. Sham, R. Gordon, D. Brewe, R. Rosenberg, G. Shenoy, M. Yablonskikh, J. MacNaughton, and A. Moewes, CP 882 X-ray Absorption Fine Structure – XAFS13, American Institute of Physics, 734-736 (2007).
4. Experimental and Theoretical Investigation of the Electronic Structure of 5-Fluorouracil Compounds
J.B. MacNaughton, R.G. Wilks, J.S. Lee, and A. Moewes, J. Phys. Chem. B 110, 18180-18190 (2006).
5. Solid versus solution: Examining the electronic structure of metallic DNA with soft X-ray spectroscopy and density functional theory
J.B. MacNaughton, M.V. Yablonskikh, A.H. Hunt, E.Z. Kurmaev, J.S. Lee, S.D. Wettig, and A. Moewes, Phys. Rev. B 74, 125101-1-5 (2006).
6. Dependence of DNA Electronic Structure on Environmental and Structural Variations
J.B. MacNaughton, A. Moewes, J.S. Lee, S.D. Wettig, H.-B. Kraatz, L. Ouyang, W.-Y. Ching, J. Phys. Chem. B 110, 15742-15748 (2006).
7. Electronic structure and charge carriers in metallic DNA investigated by soft X-ray spectroscopy
J.B. MacNaughton, E.Z. Kurmaev, L.D. Finkelstein, J.S. Lee, S.D. Wettig, and A. Moewes, Phys. Rev. B 73, 205114-1-7 (2006).
8. Combined X-ray absorption spectroscopy and density functional theory examination of ferrocene labeled peptides
R.G. Wilks, J.B. MacNaughton, H.-B. Kraatz, T. Regier, and A. Moewes, J. Phys. Chem. B 110, 5955-5965 (2006).
9. Influence of Graphite Addition on the Reactivity of Ti Powder with H2 under Ball Milling
C. Borchers, T.I. Khomenko, O.S. Morozova, A.V. Galakhov, E.Z. Kurmaev, J. MacNaughton, M.V. Yablonskikh, and A. Moewes, J. Phys. Chem. B 110, 196-204 (2006).
10. Electronic structure of boron nitride single crystals and films
J.B. MacNaughton, A. Moewes, R.G. Wilks, X.T. Zhou, T.K. Sham, T. Taniguchi, C.Y. Chan, W.J. Zhang, I. Bello, S.T. Lee, and H. Hofsäss, Phys. Rev. B 72, 195113-1-8 (2005).
11. The electronic structure of DNA nucleobases
J. MacNaughton, A. Moewes and E.Z. Kurmaev, J. Physical Chemistry B 109, 7749-7757 (2005).
12. Soft X-ray Spectroscopy of Nucleobases, B-DNA and Ferrocene-proline conjugates
A. Moewes, J. MacNaughton, R. Wilks, J.S. Lee, S.D. Wettig, H.-B. Kraatz, and E.Z. Kurmaev, J. Electr. Spec. Rel. Phen. 137-140, 817-822 (2004).
13. Resonant inelastic soft X-ray scattering and electronic structure of LiBC
P.F. Karimov, N.A. Skorikov, E.Z. Kurmaev, L.D. Finkelstein, S. Leitch, J. MacNaughton, A. Moewes, and T. Mori, J. Phys.: Cond. Matt. 16, 5137-5142 (2004).