Density functional calculations are used to determine structures and stabilities of Pd 6 and hydride complexes Pd 6 (H) n (n ΒΌ 2; 4). Calculations show that a triplet state of Pd 6 with an elongated octahedral structure is the ground state and the Pd 6 cluster can activate the second H 2 molecule. B
Adsorption of Multiple H 2 Molecules on Pd 3 and Pd 4 Clusters. A Density Functional Study
β Scribed by Moc, Jerzy; Musaev, Djamaladdin G.; Morokuma, Keiji
- Book ID
- 127387015
- Publisher
- American Chemical Society
- Year
- 2000
- Tongue
- English
- Weight
- 324 KB
- Volume
- 104
- Category
- Article
- ISSN
- 1089-5639
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