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The field of atomic clusters continues to attract great interest amongst physicists and chemists alike. This is in part due to their intrinsic properties and potential industrial applications. The first part of Binary Clusters is devoted to recent developments in experimental techniques, the second part covers a variety of theoretical approaches. Different theoretical methods based on group/graph theories and quantum chemical computational methods as well as various spectroscopy techniques (such as mass, laser, infrared, photoelectron etc.) are applied to the determination of the existence of geometrical and electronic structures, chemical bonding phenomena, and the thermodynamic stabilities of several classes of binary clusters. All chapters within this review volume have been contributed by experts in chemistry, physics, and material sciences based at the University of Leuven, Belgium. This book is aimed at professionals and students working in cluster science.

Chemistry. --- Inorganic chemistry. --- Physical chemistry. --- Chemistry, Physical and theoretical. --- Theoretical and Computational Chemistry. --- Physical Chemistry. --- Inorganic Chemistry. --- Microclusters. --- Microphysics. --- Atomic clusters --- Clusters, Atomic --- Clusters, Molecular --- Microcluster physics --- Molecular clusters --- Physical sciences --- Physics --- Atoms --- Microphysics --- Chemistry, Physical organic. --- Chemistry, inorganic. --- Inorganic chemistry --- Chemistry --- Inorganic compounds --- Chemistry, Physical organic --- Chemistry, Organic --- Chemistry, Physical and theoretical --- Chemistry, Theoretical --- Physical chemistry --- Theoretical chemistry

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Organic Molecules with π – conjugated linkers have attracted lots of attention in the recent years because of their potential applications in organic light emitting diodes (OLEDs), organic solar cells(OSC), organic field effect transistor (OFET). This thesis work concentrates on the study of optoelectronic response of 4 organic molecules with different silole based π- linkers in its D-A configuration in order to better understand its optical and electronic properties and to provide suggestion on their potential application as sensitizers/Dye in dyesensitized solar cell (DSSC). The organic molecule based on which the 4 molecules have been modeled is a dye (R0) of D-π-A configuration with triphenylamine as the electron donor group and the bithiophene as the π – linker with the cyanoacrylic acid as the electron acceptor group. The first step of this is benchmarking of the DFT/TDDFT functional to identify a suitable functional to study the properties of the 4 organic molecules (T1-T4). The work was started off with the benchmarking of various DFT functional by optimizing the ground state geometry of the R0 dye and their results were compared with experimental data. The B3LYP was found to produce good result for the geometry optimization. This was followed by the benchmarking of the functional for TDDFT calculations. The UV/Vis spectrum produced were compared with the experimental spectrum. CAM-B3LYP (TDDFT) on B3LYP (DFT) optimized structure provided comparable values. This functional combo was chosen for further studies on the T1-T4 molecules. This was followed by the frontier molecular orbital analysis, percentage contribution analysis to the molecular orbitals and the absorption spectrum analysis for all the target molecules (T1-T2). After the result analysis it was found that all the 4 organic molecules have potential to be used as a sensitizer/dye in DSSC. The priority for further theoretical and experimental investigation can be given in the following order: T1>T4>T3>T2.