Gold Behaves as Hydrogen in the Intermolecular Self-Interaction of Metal Aurides MAu(4) (M=Ti, Zr, and Hf)

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We performed density functional calculations to examine the intermolecular self-interaction of metal tetraauride MAu4 (M=Ti, Zr, and Hf) clusters. We found that the metal auride clusters have strong dimeric interactions (2.8-3.1 eV) and are similar to the metal hydride analogues with respect to structure and bonding nature. Similarly to (MH4)(2), the (mu-Au)(3) C-s structures with three three-center two-electron (3c-2e) bonds were found to be the most stable. Natural orbital analysis showed that greater than 96% of the Au 6s orbital contributes to the 3c-2e bonds, and this predominant s orbital is responsible for the similarity between metal aurides and metal hydrides (>99% H 1s). The favorable orbital interaction between occupied Au 6s and unoccupied metal d orbitals leads to a stronger dimeric interaction for MAu4-MAu4 than the interaction for MH4-MH4. There is a strong relationship between the dimeric interaction energy and the chemical hardness of its monomer for (MAu4)(2) and (MH4)(2).
Publisher
WILEY-BLACKWELL
Issue Date
2011-03
Language
English
Article Type
Article
Keywords

AB-INITIO PSEUDOPOTENTIALS; DENSITY-FUNCTIONAL THEORY; CENTER-DOT NH3; ELECTRONIC-STRUCTURE; THEORETICAL CHEMISTRY; TRANSITION-ELEMENTS; CORRELATION-ENERGY; INFRARED-SPECTRA; BUILDING-BLOCKS; CLUSTERS

Citation

CHEMISTRY-AN ASIAN JOURNAL, v.6, no.3, pp.868 - 872

ISSN
1861-4728
DOI
10.1002/asia.201000742
URI
http://hdl.handle.net/10203/94396
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