Abstract
Using density functional theory calculations we have investigated the geometries and electronic structures of a series of neutral alkaline earth auride clusters with chemical formula Au4M, with M = Mg, Ca, Sr, and Ba. These clusters are formally made of an Au42- unit and a doubly-charged M2+ cation. Of the three geometries investigated herein, namely planar, square-pyramidal, and lantern-type geometry, the planar structure is the most energetically favored. Because all structures are characterized by positive vibrational frequencies, these clusters represent local minima on the corresponding potential energy hypersurtace.
Original language | English |
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Pages (from-to) | 2437-2440 |
Number of pages | 4 |
Journal | Materials Transactions |
Volume | 49 |
Issue number | 11 |
DOIs | |
Publication status | Published - 2008 Nov |
Keywords
- Gold clusters
- Molecular design
- Quantum chemistry
ASJC Scopus subject areas
- Materials Science(all)
- Condensed Matter Physics
- Mechanics of Materials
- Mechanical Engineering