The adsorption and activation properties of precious metal clusters toward NO: a density functional study
β Scribed by Akira Endou; Nobumoto Ohashi; Seiichi Takami; Momoji Kubo; Akira Miyamoto; Ewa Broclawik
- Book ID
- 111568311
- Publisher
- Springer
- Year
- 2000
- Tongue
- English
- Weight
- 135 KB
- Volume
- 11/12
- Category
- Article
- ISSN
- 1022-5528
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π SIMILAR VOLUMES
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
Density Functional Theory is used to study the influence of to the system, a simple expression is proposed to estimate its value from the eigenenergies of the frontier levels in neutral the size of copper clusters modeling the Cu(100) surface, on the electronic properties: ionization potential, elec