In this thesis has been faced the problem related to the definition of a kinetic scheme that can effectively describe a reacting system composed by trimethyl Indium and ammonia in an inert atmosphere of hydrogen. To do this has been implemented quantum mechanics calculations to evaluate all the thermodynamic parameters necessary to describe all the species involved in the kinetic scheme using different possible couplings between theory approximation levels and basis sets: m062x, wb97xd and b3lyp has been the theoretical approximation used, while sdd, lanl2dz and crenbl has been the basis sets used in different combinations. After that I choose the best coupling comparing bond energies of the species involved in the scheme calculated in this job with the experimental literature. A comparison between single results and scientific literature values has been done and I selected the best set of data, using them as a base for successive calculations of equilibrium composition for the reacting system. After that all the reaction rates that accurately define the kinetics of the reacting system have been calculated. For all the reactions involved in the scheme have been calculated the direct and related inverse transformation velocity, with a perfect match with equilibrium calculations evidence.
In questa tesi di laurea è stato affrontato il problema della definizione di uno schema cinetico relativo alla descrizione di un sistema reagente composto da Indio trimetile e ammoniaca in un ambiente inerte di idrogeno. A tale scopo sono stati implementati calcoli quantomeccanici per ricavare tutti i parametri termodinamici necessari a descrivere le specie coinvolte nello schema cinetico utilizzando diversi possibili accoppiamenti tra livelli di teoria e basis sets: m062x, wb97xd e b3lyp sono state le approssimazioni teoriche utilizzate, mentre sdd, lanl2dz e crenbl sono stati i basis sets utilizzati, in diverse combinazioni. È stato poi scelto il migliore accoppiamento basandosi su un confronto tra le energie di legame per le specie coinvolte calcolate nel presente lavoro e la letteratura scientifica. Una volta selezionata da un confronto con la letteratura scientifica la migliore base di dati, successivamente a partire da questi sono stati svolti calcoli per determinare la composizione all’equilibrio del sistema reagente, e a seguire sono state calcolate le velocità di reazione necessarie a definire in modo accurato la cinetica del sistema reagente. Le reazioni dirette e inverse proposte sono poi state analizzate considerando la natura delle strutture attraverso cui la reazione evolve e la consistenza dei risultati rispetto ai calcoli di composizione all’equilibrio fatta nei punti precedenti.
Analysis of the gas phase kinetics active during InN deposition from NH3 and In(CH3)3
MAGGIONI, MATTIA
2016/2017
Abstract
In this thesis has been faced the problem related to the definition of a kinetic scheme that can effectively describe a reacting system composed by trimethyl Indium and ammonia in an inert atmosphere of hydrogen. To do this has been implemented quantum mechanics calculations to evaluate all the thermodynamic parameters necessary to describe all the species involved in the kinetic scheme using different possible couplings between theory approximation levels and basis sets: m062x, wb97xd and b3lyp has been the theoretical approximation used, while sdd, lanl2dz and crenbl has been the basis sets used in different combinations. After that I choose the best coupling comparing bond energies of the species involved in the scheme calculated in this job with the experimental literature. A comparison between single results and scientific literature values has been done and I selected the best set of data, using them as a base for successive calculations of equilibrium composition for the reacting system. After that all the reaction rates that accurately define the kinetics of the reacting system have been calculated. For all the reactions involved in the scheme have been calculated the direct and related inverse transformation velocity, with a perfect match with equilibrium calculations evidence.File | Dimensione | Formato | |
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https://hdl.handle.net/10589/137583