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

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

Fingerprint

Nanoclusters
polyhedrons
nanoclusters
Anions
counting
Negative ions
anions
Electrons
Photoelectron spectroscopy
Aluminum
Transition metals
Density functional theory
apexes
electrons
Tuning
transition metals
tuning
photoelectron spectroscopy
density functional theory
electronic structure

Keywords

  • aluminum
  • photoelectron spectroscopy
  • scandium
  • superatom
  • titanium

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

Cite this

The stability of binary Al12X nanoclusters (X = Sc and Ti) : Superatom or Wade's polyhedron. / Tsunoyama, Hironori; Akutsu, Minoru; Koyasu, Kiichirou; Nakajima, Atsushi.

In: Journal of Physics Condensed Matter, Vol. 30, No. 49, 494004, 19.11.2018.

Research output: Contribution to journalArticle

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