Theoretical interpretation of scanning probe microscopy images involving organic moleculesTools Lakin, Andrew J. (2014) Theoretical interpretation of scanning probe microscopy images involving organic molecules. PhD thesis, University of Nottingham.
AbstractScanning probe microscopy allows the investigation and manipulation of matter at the atomic and molecular level, and is crucial in the development of new and novel techniques within nanoscience. However, to understand the information obtained from the various forms of scanning probe microscopy, a thorough theoretical understanding is necessary. Often this theoretical background is provided through density functional theory, which, while incredibly powerful, has limitations with regards to the size and complexity of the systems in which it can investigate. Thus, for more complicated systems, alternative techniques are desirable to be used both independently and alongside density functional theory. In this work, theoretical techniques are constructed that allow the information obtained from both scanning tunnelling microscopy and atomic force microscopy to be investigated for a variety of systems. These techniques are all based around Huckel molecular orbital theory or extended Huckel molecular orbital theory, and use a simple linear combination of atomic orbital basis, that allows rapid analysis of various systems.
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