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A cluster model study of multiple H adsorption on Be(0001)

✍ Scribed by Ian P. Dillon; John D. Head


Publisher
Elsevier Science
Year
1991
Weight
67 KB
Volume
245
Category
Article
ISSN
0167-2584

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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