Theoretical study of the CAs radical and of the adsorption of As and AsH3 on diamond C(100) surface

Author(s)

Ana Paula de Lima Batista

• Document type: Doctoral Thesis
• Press: São Paulo.
• Institution: Universidade de São Paulo (USP). Conjunto das Químicas (IQ e FCF) (CQ/DBDCQ)
• Defense date: 2014-03-21

Examining board members

Fernando Rei Ornellas; Lucy Vitoria Credidio Assali; Ataualpa Albert Carmo Braga; Albérico Borges Ferreira da Silva; Peter Wilhelm Tiedemann

• Advisor: Fernando Rei Ornellas

Abstract

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. (AU)

• FAPESP's process: 10/00778-3 - Structural, energetic, and spectroscopic aspects of arsenic-containing compounds: a theoretical approach
• Grantee: Ana Paula de Lima Batista
• Support Opportunities: Scholarships in Brazil - Doctorate