The role of TM’s (M’s) d valence electrons in TM@X12 and M@X12 clusters
Using the density functional theory method, the icosahedral TM@X12 (M@X12) clusters (TM=Mn, Tc, Re; M=Zn, Cd, Hg; and X=Sn, Ge), which are composed of Sn12 (Ge12) shell covering a single TM (M) atom, have been systematically examined to explore the role of TM’s (M’s) d valence electrons playing in t...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2016-12-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/1.4973636 |