Modeling the Charge Transfer between Alkali Metals and Polycyclic Aromatic Hydrocarbons Using Electronic Structure Methods
The interaction of alkali metalsspecifically, lithiumwith polycyclic aromatic hydrocarbons (PAHs) was studied using a variety of electronic structure methods. Electron transfer from lithium to a PAH depends on the size and structure of the PAH and the electronic structure method used. In some case...
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| Veröffentlicht in: | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2010-09, Vol.114 (37), p.10326-10333 |
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| container_issue | 37 |
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| container_title | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory |
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| creator | Baker, Thomas A Head-Gordon, Martin |
| description | The interaction of alkali metalsspecifically, lithiumwith polycyclic aromatic hydrocarbons (PAHs) was studied using a variety of electronic structure methods. Electron transfer from lithium to a PAH depends on the size and structure of the PAH and the electronic structure method used. In some cases, we observe an artificial transfer when using density functional theory (DFT) due to the self-interaction error, whereas Hartree−Fock underestimates the amount of charge transfer due to overlocalization. Our results have interesting implications for the validity of DFT calculations on the alkali metal−PAH interaction in Li batteries, hydrogen storage devices, and alkali-metal-doped superconductors. |
| doi_str_mv | 10.1021/jp105864v |
| format | Article |
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| ispartof | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-09, Vol.114 (37), p.10326-10333 |
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| subjects | A: Molecular Structure, Quantum Chemistry, General Theory Electrons Metals, Alkali - chemistry Molecular Dynamics Simulation Molecular Structure Polycyclic Aromatic Hydrocarbons - chemistry |
| title | Modeling the Charge Transfer between Alkali Metals and Polycyclic Aromatic Hydrocarbons Using Electronic Structure Methods |
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