Structures of Al{sub n}, its anions and cations up to n=34: A theoretical investigation

Journal Article · Wed Apr 28 04:00:00 UTC 2010 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.3403692· OSTI ID:21559857

Drebov, Nedko; Ahlrichs, Reinhart ^[1]

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1. Institut fuer Physikalische Chemie, Karlsruher Institut fuer Technologie (KIT), Kaiserstrasse 12, Karlsruhe 76131 (Germany)

A systematic density functional study has been performed for neutral and singly charged clusters of aluminum with up to 34 atoms. A thorough search for global minimum structures has been carried out for Al{sub n} employing genetic algorithm and basin-hopping procedures. For Al{sub n} this confirms results of previous investigations up to n=22; new global minima have been located for n=23-31, 33. Structures for singly charged cations and anions have been obtained by reoptimization of the pool of 40 low-energy structures of the neutral clusters. The global minima of charged and neutral clusters are always low-spin states with the possible exception of a triplet state of Al{sub 28}, which is isoenergetic with a singlet. The cluster structures are mostly quite irregular and do not resemble fractions of the fcc bulk phase. High symmetries are found only for the global minimum of Al{sub 23} and the triplet state of Al{sub 28}.

• OSTI ID: 21559857
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 16 Vol. 132; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
74 ATOMIC AND MOLECULAR PHYSICS
ADMINISTRATIVE PROCEDURES
ALGORITHMS
ALUMINIUM
ALUMINIUM COMPOUNDS
ANIONS
ATOMS
CALCULATION METHODS
CATIONS
CHARGED PARTICLES
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CUBIC LATTICES
DENSITY FUNCTIONAL METHOD
ELEMENTS
EXCEPTIONS
FCC LATTICES
IONS
MATHEMATICAL LOGIC
METALS
MOLECULAR STRUCTURE
MULTIPLETS
SYMMETRY
TRIPLETS
VARIATIONAL METHODS