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EnglishQuantum-chemical calculations are first reported on the building block Li2C2. Two low-lying isomers are predicted, and hence the equilibrium ground-state geometry by the coupled cluster method (CCSD). The ground-state is non-linear, contrasting with the other planar isomer. The dimer (Li2C2)(2) is then examined by the Hartree-Fock plus second-order Moller-Plesset (HF+MP2) method. The ground-state geometry is predicted to have C-4 on a linear chain. As to the trimer, the C-6 atoms are predicted at the same ab initio level to lie on a hexagon. But the Li atoms prefer each to bond to two C atoms, rather than reproduce the geometry of benzene. Finally, some contact is made with a recent density functional theory study of solid lithium carbide under pressure.
| Titolo: | Inhomogeneous electron liquid in the free-space building block Li2C2 plus its dimer and trimer |
| Autori interni: | |
| Data di pubblicazione: | 2012 |
| Rivista: | |
| Handle: | http://hdl.handle.net/20.500.11769/10249 |
| Appare nelle tipologie: | 1.1 Articolo in rivista |
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http://hdl.handle.net/20.500.11769/10249
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