Structures, energies and bonding in neutral and charged Li microclusters

Diana Yepes, Steven Robert Kirk, Samantha Jenkins, Albeiro Restrepo

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

30 Citas (Scopus)

Resumen

Structural and chemical properties of charged and neutral Lithium microclusters are investigated for Liq/n (n = 5 - 10; q = 0;±1). A total of 18 quantum conformational spaces are randomly walked to produce candidate structures for local minima. Very rich potential energy surfaces are produced, with the largest structural complexity predicted for anionic clusters. Analysis of the electron charge distributions using the quantum theory of atoms in molecules (QTAIM) predicts major stabilizing roles of Non-nuclear attractors (NNAs) via NNA⋯Li interactions with virtually no direct Li⋯Li interactions, except in the least stable configurations. A transition in behavior for clusters containing more than seven nuclei is observed by using the recently introduced quantum topology to determine in a quantum mechanically consistent fashion the number of spatial dimensions each cluster has.We experiment with a novel scheme for extracting persistent structural motifs with increase in cluster size. The new structural motifs correlate well with the energetic stability, particularly in highlighting the least stable structures. Quantifying the degree of covalent character in Lithium bonding independently agrees with the observation in the transition in cluster behavior for lithium clusters containing more than seven nuclei. Good correlation with available experimental data is obtained for all properties reported in this work.

Idioma originalInglés
Páginas (desde-hasta)4171-4189
Número de páginas19
PublicaciónJournal of Molecular Modeling
Volumen18
N.º9
DOI
EstadoPublicada - 1 sep 2012

Áreas temáticas de ASJC Scopus

  • Catálisis
  • Informática aplicada
  • Química física y teórica
  • Química orgánica
  • Teoría computacional y matemáticas
  • Química inorgánica

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