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Topological study of charge density in AlTi, AlTi<inf>3</inf> and Al <inf>3</inf>Ti intermetallics

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 pbkp_redictive scope of our model. © 2012-IOS Press and the authors. All rights reserved.