Mura M. Self-Assembly of Flat Organic Molecules on Metal Surfaces: A Theoretical Characterisation (Springer Theses)

Springer-Verlag, Berlin, Heidelberg, 2012. – 180 p. – ISBN: 3642303242Over the last 10 years the world has been involved in a technological revolution. Every day newer and smaller devices, essential to life, appear on the market: mobile phones, computers, laptops, netbooks and so on. Nowadays, it is possible to have a portable device with 1 Terabyte capacity compared to the 2 Gigabytes being the maximum 4 years ago. This is just an example of how rapid the development in technology can be. The main aim is to decrease the dimensions while increasing the efficiency and capability of the product. In nanotechnology, one is particularly interested in manipulating and designing objects at a nanoscale to be implemented in everyday products. The main aim is to decrease the dimensions while increasing the efficiency and capability of the product. In nanotechnology, one is particularly interested in manipulating and designing objects at a nanoscale to be implemented in everyday products. The organic/inorganic interfaces are excellent candidates for building electronic devices at a nanoscale, as well as optical sensors.
The aim of this thesis is to present a theoretical study of self-assembly of flat organic molecules (such as melamine, PTCDA, PTCDI, NTCDA, NTCDI and DNA derivative molecules) on the Au(111) metal surfac. In order to describe in detail the assembly of the molecules, a systematic approach to building molecular superstructures based on the notion of binding sites has been proposed. First, one must identify all possible sites for hydrogen bonding between molecules. Then
how to form molecular pairs and larger structures using all possible combinations of these binding sites has been considered. In this way, all possible dimers, chains and 2D monolayers of melamine, dimers and chains of PTCDA and PTCDI molecules have been considered. The energies of these structures are calculated using the density-functional theory SIESTA code. The strength of hydrogen bonding in various molecular arrangements is analysed. The theoretically predicted monolayer structures are in very good agreement with the results of STM measurements.Theoretical Methods
Hydrogen-Bonding Templates in the Gas Phase
Molecules on the Au(111) Surface
Influence of Dynamics of Melamine with Au ad-Atom on the Au(111) Surface on Self Assembled Structures: Bright Spots
Modelling of DNA Derivatives and Comparison with Experimental Results
Conclusions