Insight into the structure and intrinsic stability of the Keggin and Wells-Dawson neutral cages

The structure and stability of the neutral cages (M 12O 36 and M 18O 54, M=Mo and W) of the Keggin and Wells-Dawson anions have been investigated at the level of density functional theory. These neutral cages can be viewed topologically as polyhedra containing triangles ( f 3) and squares ( f 4). Th...

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Published inJournal of molecular structure. Theochem Vol. 755; no. 1; pp. 119 - 126
Main Authors Zhang, Fu-Qiang, Wu, Hai-Shun, Cao, Dong-Bo, Zhang, Xian-Ming, Li, Yong-Wang, Jiao, Haijun
Format Journal Article
LanguageEnglish
Published Elsevier B.V 30.11.2005
Subjects
DFT
Polyoxometalate Cage
Stability
Topology
DFT
Stability
Topology
Polyoxometalate Cage
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Abstract The structure and stability of the neutral cages (M 12O 36 and M 18O 54, M=Mo and W) of the Keggin and Wells-Dawson anions have been investigated at the level of density functional theory. These neutral cages can be viewed topologically as polyhedra containing triangles ( f 3) and squares ( f 4). The relative stability of these polyhedra is determined by the location and separation of the f 3, and the α-Keggin cage without fused triangles (N 33=0) is, therefore, more stable than the β isomer with N 33=3. This rule is also applicable to the Wells-Dawson cages. The structures and stabilities of these neutral cages mimic those of fullerenes within the framework of isolated pentagon rule.
AbstractList The structure and stability of the neutral cages (M 12O 36 and M 18O 54, M=Mo and W) of the Keggin and Wells-Dawson anions have been investigated at the level of density functional theory. These neutral cages can be viewed topologically as polyhedra containing triangles ( f 3) and squares ( f 4). The relative stability of these polyhedra is determined by the location and separation of the f 3, and the α-Keggin cage without fused triangles (N 33=0) is, therefore, more stable than the β isomer with N 33=3. This rule is also applicable to the Wells-Dawson cages. The structures and stabilities of these neutral cages mimic those of fullerenes within the framework of isolated pentagon rule.
Author Li, Yong-Wang
Zhang, Fu-Qiang
Jiao, Haijun
Wu, Hai-Shun
Zhang, Xian-Ming
Cao, Dong-Bo
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Snippet The structure and stability of the neutral cages (M 12O 36 and M 18O 54, M=Mo and W) of the Keggin and Wells-Dawson anions have been investigated at the level...
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SubjectTerms DFT
Polyoxometalate Cage
Stability
Topology
Title Insight into the structure and intrinsic stability of the Keggin and Wells-Dawson neutral cages
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