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133 results on '"BURDETT, J. K."'

3. Tunable Laser Infrared Photochemistry at Cryogenic Temperatures

Author

Burdett, J. K., primary, Buckley, P. G., additional, Davies, B., additional, Carpenter, J. H., additional, McNeish, A., additional, Poliakoff, M., additional, Turner, J. J., additional, Whiffen, D. H., additional, Allwood, R. L., additional, Muse, J. D., additional, Smith, S. D., additional, MacKenzie, H., additional, and Scragg, T., additional

Published
1977
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20. Electron Localization in Molecules and Solids:  The Meaning of ELF

Author

Burdett, J. K. and McCormick, T. A.

Abstract

The orbital underpinnings of the electron localization function (ELF), devised by Becke and Edgecombe, are explored in terms of an interpretation of the dominant term in this expression, ρ-5/3∑i|∇ψi|2. High ∑i|∇ψi|2 implies large electronic kinetic energy and electron delocalization. It is shown how this arises in practice through the population of noded wave functions. Such an approach provides an attractive way with which to view electron localization in systems that obey the Hund localization condition, hypervalent and electron-deficient molecules, and metals and insulators. ELF is shown to provide a description of the term “electron localization” that is highly self-consistent when interpreted in terms of nodes and also consistent with many of the present uses of the term.

Published
1998

21. Electronic Structure and Properties of Bunz' Polymers

Author

Burdett, J. K. and Mortara, A. K.

Abstract

The Bunz polymers consist of n-membered rings of carbon atoms connected via n mono- or diethynyl units (m = 1, 2 respectively) to other such rings. Coordinated to the three-, four-, and five-membered rings are MLn units (L = CO, Cp) which lead to 18-electron rule stability at each metal−organic center. The electronic band structures of the metal-free (often metallic) and metal-complexed (always insulating) materials are derived, and it is shown how the insulating polymer−M(CO)3 systems may be converted to systems with small bandgaps by the loss of a CO group. Depending on the width of the conduction band, either small bandgap semiconductors, ferromagnetic metals or antiferromagnetic insulators are predicted. The properties of C6MLx polymers are also investigated (MLx = NO, CO, C3H3+). These consist of an MLx unit attached to a graphite sheet. Bending the MNO group converts the linear three-electron donor “NO+” unit into an “NO-” moiety and generation of a metal. By construction of polymers with specific arrangements of M(CO)3 and MCp groups, interesting patterns of metallic and insulating units may be envisaged at the atomic level.

Published
1997

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