Kwon Group, Physics, Kyung Hee University

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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.
 {{page>:​lab:​publications:​2014:​park2014&​nofooter&​noeditbtn}} {{page>:​lab:​publications:​2014:​park2014&​nofooter&​noeditbtn}}
  
  
lab/research/gold-dimer.txt · Last modified: 2014/12/31 14:59 by ykkwon