Topological study of charge density in AlTi, AlTi₃ and Al₃Ti intermetallics

Issue title: III Congress of Theoretical and Computational Physical Chemistry, 2–4 December 2010, Altos de Pipe, Caracas, Venezuela

Guest editors: Humberto Soscunxy, Fernando Ruettez and Anibal Sierraltaz

Article type: Research Article

Authors: Gutiérrez, Keily^a | Rodríguez, Jesús^b | Aray, Yosslen^b | Luiggi, Ney^{a; *}

Affiliations: [a] Departamento de Física, GFM, Universidad de Oriente, Cumaná, Estado Sucre, Venezuela | [b] Centro de Química, IVIC, Caracas, Venezuela | [x] Centro Tecnológico, Instituto Venezolano de Investigaciones Científicas, IVIC, Caracas, Venezuela | [y] Departamento de Química, Facultad Experimental de Ciencias, La Universidad del Zulia LUZ, Maracaibo, Venezuela | [z] Centro de Química, Instituto Venezolano de Investigaciones Científicas, IVIC, Caracas, Venezuela

Correspondence: [*] Corresponding author: Ney Luiggi, Departamento de Física, GFM, Universidad de Oriente, Cumaná, Estado Sucre, Venezuela. E-mail: [email protected]

Abstract: Intermetallics AlTi, Al3Ti and AlTi3 have been characterized in terms of the electron density topology. Atomic properties such as atomic charge and atomic volume were determined using the theory of atoms in molecules (AIM). Our calculations indicate a good match between the electron density difference, Δρ, and enthalpy of formation of each intermetallic, as well as the electric work function (EWF). We also found an excellent correlation between the EWF, deduced from the topological charges of the intermetallics, and EWF determined experimentally, demonstrating the predictive scope of our model.

Keywords: Intermetallics, AlTi, AlTi₃, Al₃Ti, atoms in molecules theory, EWF, enthalpy of formation, charge density

DOI: 10.3233/JCM-2012-0424

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 12, no. 4-6, pp. 361-370, 2012