The stability of binary Al12X nanoclusters (X = Sc and Ti): Superatom or Wade's polyhedron

Hironori Tsunoyama, Minoru Akutsu, Kiichirou Koyasu, Atsushi Nakajima

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

Binary nanoclusters (NCs) exhibit strong potential as building blocks for tailor-made scientific materials based on the precise tuning of their electron countings and spin states along with the synergistic effects that originate from the constituent elements. Herein, we studied the electronic and geometric structures of transition metal (TM) doped aluminum (Al) Al12X NCs (X = Sc and Ti), which are binary systems that extend from representative superatom anions. On the basis of the photoelectron spectroscopy (PES) and density functional theory (DFT) calculations, Al12X anion and neutral structures are characterized as vertex-replaced icosahedron. The highly stable exohedral Al12X icosahedron is described based on an electron counting rule derived from the coupling of Wade-Mingos' rule and the jellium model.

Original languageEnglish
Article number494004
JournalJournal of Physics Condensed Matter
Volume30
Issue number49
DOIs
Publication statusPublished - 2018 Nov 19

Keywords

  • aluminum
  • photoelectron spectroscopy
  • scandium
  • superatom
  • titanium

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

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