Browsing by Author "Cárdenas, Carlos"

Now showing items 1-3 of 3

Artículo

Cluster assembled silicon-lithium nanostructures: a nanowire confined inside a carbon nanotube

Orellana, Walter; Pino Ríos, Ricardo; Yánez, Osvaldo; Vásquez Espinal, Alejandro; Peccati, Francesca; Contreras García, Julia; Cárdenas, Carlos; Tiznado, William (Frontiers Media, 2021)

We computationally explore an alternative to stabilize one-dimensional (1D) silicon-lithium nanowires (NWs). The Li12Si9 Zintl phase exhibits the NW 1 ∞[Li6Si5], combined with Y-shaped Si4 structures. Interestingly, ...
Artículo

Nuclear Fukui functions from nonintegral electron number calculations

Cárdenas, Carlos; Chamorro, Eduardo; Galván, Marcelo; Fuentealba Rosas, Patricio (2007)

Numerical results for the nuclear Fukui function (NFF) based on a nonintegral number of electrons methodology (NIEM) are reported for a series of simple diatomic molecules. A comparison with those obtained from other ...
Artículo

A problematic issue for atoms in molecules: Impact of (quasi-)degenerate states on Quantum Theory Atoms in ...

Bultinck, Patrick; Jayatilaka, Dylan; Cárdenas, Carlos (Elsevier, 2015)

We examine the dependence of atomic properties derived from the Quantum Theory of Atoms in Molecules and the Hirshfeld-I method on the existence of (quasi-)degenerate states. As atomic charges are mostly used to quickly ...