Ab initio study of C-9 and LaC9+ clusters
Data(s) |
1997
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Resumo |
The energies and geometries of C-9 and LaC9+ clusters were calculated at HF, MP2 and DFT levels. For C-9, all theoretical levels show that the linear chain is the most stable structure. For LaC9+, two isomers were considered. In the first case La has two single bonds (A), while it forms a double bond in the second (B). Our results showed that in HF calculation, B is marginally more stable than A, while for MP2 and DFT, A is favored. Our results also revealed that there is not enough space for C-9 ring to accommodate lanthanum. Our conclusion agrees well with experiment. |
Identificador | |
Idioma(s) |
英语 |
Fonte |
Wu ZJ;Meng QB;Zhang SY.Ab initio study of C-9 and LaC9+ clusters,CHEMICAL PHYSICS LETTERS,1997,267(3-4 ):271-275 |
Palavras-Chave | #DENSITY-FUNCTIONAL THEORY #CARBON CLUSTERS #EXACT EXCHANGE #STABILITY #ATOMS |
Tipo |
期刊论文 |