A comparative study of the structures and electronic properties of graphene fragments: A DFT and MP2 survey

Author(s)

de Carvalho, E. F. V. ^[1] ; Lopez-Castillo, A. ^[2] ; Roberto-Neto, O. ^[3]

Affiliation

^[1] Univ Fed Maranhao, Dept Fis, BR-65085580 Sao Luis, Maranhao - Brazil

^[2] Univ Fed Sao Carlos, Dept Quim, BR-13560970 Sao Carlos, SP - Brazil

^[3] Inst Estudos Avancados, Div Aerotermodinam & Hiperson, BR-12228001 Sao Jose Dos Campos, SP - Brazil

• Document type: Journal article
• Source: Chemical Physics Letters; v. 691, p. 291-297, JAN 2018.
• Web of Science Citations: 2

Abstract

Graphene can be viewed as sheet of benzene rings fused together forming a variety of structures including the trioxotriangulenes (TOTs) which is a class of organic molecules with electro-active properties. In order to clarify such properties, structures and electronic properties of the graphene fragments phenalenyl, triangulene, 6-oxophenalenoxyl, and X3TOT (X = H, F, Cl) are computed. Validation of the methodologies are carried out using the density functionals B3LYP, M06-2X, B2PLYP-D, and the MP2 theory, giving equilibrium geometries of benzene, naphthalene, and anthracene with mean unsigned error (MUE) of only 0.003, 0.007, 0.004, and 0.007 A, respectively in relation to experiment. (C) 2017 Elsevier B.V. All rights reserved. (AU)

• FAPESP's process: 10/11385-2 - Theoretical study of chemical systems
• Grantee: Alejandro López Castillo
• Support Opportunities: Regular Research Grants