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lab:research:gold-dimer [2014/11/09 01:21] 127.0.0.1 external edit |
lab:research:gold-dimer [2014/12/31 14:59] ykkwon |
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==== Dimerization of metal-encapsulated gold nanoclusters ==== | ==== Dimerization of metal-encapsulated gold nanoclusters ==== | ||
+ | {{ :lab:research:au-dimer.gif|Dimerization of metal-encapsulated gold nanoclusters}}\\ | ||
We have studied the dimerization of metal-encapsulated gold | We have studied the dimerization of metal-encapsulated gold | ||
nanoclusters M@Au<sub>12</sub> (M = W, Mo) with //I//<sub>h</sub> or | nanoclusters M@Au<sub>12</sub> (M = W, Mo) with //I//<sub>h</sub> or | ||
//O//<sub>h</sub> symmetry, and their structural and electronic | //O//<sub>h</sub> symmetry, and their structural and electronic | ||
- | properties. | + | properties.To determine the most stable dimer structure in each case, |
+ | various configurations are considered. We find that during dimerization, | ||
+ | gold atoms near the interface tend to form inter-cluster triangular bonds, | ||
+ | which stabilize two monomer clusters by about 3.3–3.5 eV. | ||
+ | The dimerization along a specific axis selected as the z axis causes | ||
+ | the symmetry reduction of each M@Au12 cluster resulting in the modification | ||
+ | of electronic structures. It is found that all the stable dimers exhibit | ||
+ | a much smaller HOMO–LUMO gap than those of their comprising monomers. | ||
+ | Such a gap decrease is mainly attributed to the dz2 orbital splitting of the | ||
+ | central atoms owing to dimerization. We also calculate the vibrational modes | ||
+ | and the corresponding IRactive spectra, which are distinguishable | ||
+ | for different dimer configurations. In addition, we find that the | ||
+ | IR-active modes of the //O//<sub>h</sub>-based dimer structures appear to be red-shifted | ||
+ | in comparison to those of //I//<sub>h</sub>-based ones. | ||
+ | Thus, the IR spectra may be utilized experimentally to discriminate dimer | ||
+ | configurations with different central metal atoms and/or dissimilar structural symmetries. | ||
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