Competing pathways for MgO, CaO, SrO, and BaO nanocluster growth
Journal article, 2002

A comparative structure and stability study is performed on a sequence of (MgO)n , (CaO)n , (SrO)n and (BaO)n clusters, 44n412. The B3LYP functional is employed to seek preferred cluster growth pathways. Similar stabilities are found for two growth strategies, one producing rock-salt-like structures, and a second which employs stacks of hexagonal (MO)3 rings. Structures based on hexagonal rings are slightly preferred in the case of MgO and BaO, while for CaO and SrO the rock salt structural analogue prevails. The shift in isomer stability order is discussed in terms of packing of spheres. The small magnitude of the atomic size difference for oxygen and the corresponding metal atoms in the cluster implies preference for the rock salt structure. Larger jDRAj result in a preference for hexagonal ring-based structures.


quantum chemistry





Fathi Bawa

Itai Panas

Chalmers, Chemical and Biological Engineering, Environmental Inorganic Chemistry

Physical Chemistry Chemical Physics

1463-9076 (ISSN) 1463-9084 (eISSN)

Vol. 4 103-108 3042-3047

Subject Categories

Inorganic Chemistry

Atom and Molecular Physics and Optics

Theoretical Chemistry

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