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Doctoral Thesis
DOI
10.11606/T.46.2014.tde-29042014-153052
Document
Author
Full name
Ana Paula de Lima Batista
E-mail
Institute/School/College
Knowledge Area
Date of Defense
Published
São Paulo, 2014
Supervisor
Committee
Ornellas, Fernando Rei (President)
Assali, Lucy Vitoria Credidio
Braga, Ataualpa Albert Carmo
Silva, Albérico Borges Ferreira da
Tiedemann, Peter Wilhelm
Title in Portuguese
Estudo teórico do radical CAs e da adsorção de As e AsH3 na superfície C(100) do diamante
Keywords in Portuguese
Diatômicas
Físico-química
Mecânica quântica
Métodos QM/MM
Química computacional
Química de superfície
Abstract in Portuguese
A química computacional, uma importante e crescente área da química teórica, vem sendo empregada com grande sucesso no entendimento dos mais variados tipos de sistemas químicos. Focando na interação entre arsênio e carbono, o presente trabalho apresenta duas situações distintas: uma que engloba o menor sistema formado entre eles, o radical CAs, e outra que traz a interação da superfície C(100) do diamante com o átomo de arsênio e a sua forma hidreto, ou seja, os sistemas C(100)+As e C(100)+AsH3. No primeiro caso, um tratamento de alto nível de correlação eletrônica (MRCI/aV5Z) é feito, permitindo se obter as propriedades espectroscópicas associados aos estados eletrônicos de mais baixa energia do radical. No estudo envolvendo a superfície C(100), dois modelos distintos de aglomerados foram adotados na representação do sólido: o modelo QM (C15H16) e o QM/MM (C292H120). A aproximação híbrida é baseada no método SIMOMM que é indicado para o tratamento de superfícies sólidas. Os dados estruturais e energéticos dos pontos de mínimos identificados nas duas diferentes aproximações foram contrastados, sugerindo que o modelo de aglomerado QM/MM é capaz de representar melhor o problema real.
Title in English
Theoretical study of the CAs radical and of the adsorption of As and AsH3 on diamond C(100) surface
Keywords in English
Computational chemistry
Diatomics
Physical chemistry
QM/MM methods
Quantum mechanics
Surface chemistry
Abstract in English
Computational chemistry, a growing and important area in theoretical chemistry, has been successfully employed to understand many types of chemical systems. Focusing on the interaction between carbon and arsenic, this work presents two distinct situations: one is the study of the smallest system formed between them, the CAs radical, and another one where the diamond C(100) surface interacts with an arsenic atom and its hydride form, i.e. , the C(100)+As and C(100)+AsH3 systems. In the first case, a high-level (MRCI/aV5Z ) calculation was performed, allowing us to obtain the spectroscopic properties of the low-lying electronic states. In the study of the diamond C(100) surface, two different cluster models were used to represent the solid: one QM (C15H16) and the other QM/MM (C292H120). The hybrid approach is based on the SIMOMM method, that is recommended for dealing with solid surfaces. Energetic and structural aspects associated with the minimum energy species were contrasted for both a pproaches, suggesting that the QM/MM model is able to better represent the real problem.
 
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Publishing Date
2014-07-18
 
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