Density functional study of multiple H2
β
Yanjin Wang; Zexing Cao; Qianer Zhang
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Article
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2003
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Elsevier Science
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English
β 314 KB
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