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Quantum chemical calculation studies of PdnSi12 (n = 1-3) clusters: effects of doping Pd atoms on the structural and electronic properties
Ist Teil von
Molecular physics, 2020-04, Vol.118 (7)
Ort / Verlag
Abingdon: Taylor & Francis
Erscheinungsjahr
2020
Link zum Volltext
Quelle
Alma/SFX Local Collection
Beschreibungen/Notizen
Structural and electronic properties of silicon clusters doped with different number of palladium atoms, Pd
n
Si
12
(n = 1-3), are investigated using quantum chemical calculations. The most stable structures of
, PdSi
12
, and
are found to be a distorted Si
12
hexagonal prism with a Pd atom encapsulated into Si
12
cage. Further addition of the second and third Pd atoms leads to different structural evolutions for anionic, neutral, and cationic Pd
2
Si
12
(n = 2-3) clusters. The most stable structures of both
and Pd
2
Si
12
adopt a Si
12
bicapped pentagonal prism with an edge-capping Pd atom and another Pd atom at the centre, while that of
has a distorted Si
12
hexagonal prism with a Pd atom at the centre and another Pd atom edge-capping one vertical Si−Si bonds of Si
12
cage. Interestingly, the most stable structure of
adopts a D
3h
symmetric tritruncated trigonal bipyramid. Pd atoms in anionic, neutral, and cationic Pd
n
Si
12
(n = 2-3) clusters are found to have very weak interactions. Natural population analysis suggests that negative charges transfer from Si
12
frameworks to Pd atoms. Furthermore, the D
3h
symmetric tritruncated trigonal bipyramid of
exhibits significant aromaticity and σ plus π double bonding characters.