Electronic States of H-Adsorbed Co Microclusters

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概要

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• By using the DV-Xa-LCAO method, electronic states are calculated for Co,.V,Co.. and Co,MH. (M=V, Cr, Mn, Fe and Co) clusters. The gross feature of elecironic states of the icosahedral Co..V cluster is similar to that of the icosahedral Co,.cluster. The Co..VlI, and Co..H. clusters are different from each other in the elecironic structure of the levels which contain much l.s' atomic orbital of I-I atom. The 1.5orbital of H atom interacts weakly with the 3d orbit?t1 of the exterior Co atoms andmakes a non-bonding orbital in the Co..VI-I. cluster, but it interacts strongly andmakes a bonding orbital in the Co,.H. cluster. These facts explain the experimentalresults that H molecules are hardly adsorbed to a Co..V cluster, but easily adsorbedto a Co.. cluster. The electronic structure of the Co..MH,clusters gradually changesas the sort of the cenT.er atom M varies froxn V to Co atoms in the 3d transition-metalseries.

• 社団法人日本物理学会の論文
• 1992-05-15

著者

• 藤間 信久

  静岡大学工学部

• FUJIMA Nobuhisa

  Faculty of Engineering, Shizuaka University

• YAMAGUCHI Tsuyoshi

  Faculty of Engineering,Shizuoka University

• 藤間 信久

  工学部創造教育支援センター

• Yamaguchi Tomohiko

  Department Of Chemical Systems National Institute Of Materials And Chemical Research (nimc)

• Tsuyoshi Yamaguchi

  Faculty Of Engineering Shizuoka University

• Yamaguchi Tsuyoshi

  Faculty Of Engineering Shizuoka University

• Fujima Nobuhisa

  Faculty Of Engineering Shizuoka University

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