| Autor: |
Tong, Glenna S. M., Jeung, G. H., Cheung, A. S-C. |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 5/22/2003, Vol. 118 Issue 20, p9224, 9p, 11 Charts |
| Abstrakt: |
The electronic structures and spectroscopic parameters of the ground and some low-lying excited states of the first-row transition metal phosphides have been calculated with the density functional theory using the Becke three-parameter hybrid exchange functional with the Lee-Yang-Parr correlation functional (B3LYP). The ground states of the transition metal phosphides are found to be [SUP1]∑[SUP+] (ScP), [SUP2]Δ (TiP), [SUP3]Δ (VP), [SUP4]∑[SUP-] (CrP), [SUP5]Π (MnP), [SUP6]∑[SUP-] (FeP), [SUP5]Δ (CoP), [SUP4]Δ (NiP), and [SUP3]∑[SUP-] (CuP). The B3LYP functional predicts an increase in covalent character in the bonds between the metal and the phosphorus across the transition metal series. The energies of the low-lying excited states relative to the ground state for TiP, FeP, and CoP have been found to be so small that many low-lying states are possible candidates to be the ground state. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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