Local spin density functional calculations are performed to study the geometric and electronic structures of the MoC4 cluster. A number of possible isomeric structures are examined. The most stable structures is found to be a linear chain, where Mo is at one end of the chain. The electronic structures of this chain in the neutral, cationic and anionic charge states are presented.
Geometric and Electronic-structures of the Moc4 Cluster
TOIGO, FLAVIO;
1994
Abstract
Local spin density functional calculations are performed to study the geometric and electronic structures of the MoC4 cluster. A number of possible isomeric structures are examined. The most stable structures is found to be a linear chain, where Mo is at one end of the chain. The electronic structures of this chain in the neutral, cationic and anionic charge states are presented.
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