Effects of Cluster Size on Platinum--Oxygen Bonds Formation in Small Platinum Clusters

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概要

• 論文の詳細を見る

• We present the results of density functional theory calculation in oxygen dissociative adsorption process on two types of isolated platinum (Pt) clusters: Pt4 and Pt10, by taking into account the effect of cluster reconstruction. The strength of Pt--Pt bonds in the clusters is mainly defined by d--d hybridization and interstitial bonding orbitals (IBO). Oxygen that adsorbed on the clusters is weakening the IBO and thus inducing geometry reconstruction as occurred in Pt10 cluster. However, cluster that could undergo structural deformation is found to promote oxygen dissociation with no energy barrier. The details show that maintaining well-balanced of attractive and repulsive (Hellmann--Feynman) forces between atoms is considered to be the main key to avoid any considerable rise of energy barrier. Furthermore, a modest energy barrier that gained in Pt4 cluster is presumed to be originate from inequality of intramolecular forces between atoms.

• 2012-03-25

著者

• Kunikata Shinichi

  Department Of Precision Science And Technology And Applied Physics Osaka University

• Kasai Hideaki

  Department Of Applied Physics Faculty Of Engineering Osaka University

• Padama Allan

  Department Of Applied Physics Osaka University

• Sato Kaoru

  Isuzu Advanced Engineering Center, Ltd., Fujisawa, Kanagawa 252-0881, Japan

• Padama Allan

  Department of Applied Physics, Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871, Japan

• Kishi Hirofumi

  Department of Applied Physics, Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871, Japan

• Nakanishi Hiroshi

  Department of Applied Physics, Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871, Japan

• Kasai Hideaki

  Department of Applied Physics, Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871, Japan

• Oemry Ferensa

  Department of Applied Physics, Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871, Japan

• Maekawa Hiroyoshi

  Isuzu Advanced Engineering Center, Ltd., Fujisawa, Kanagawa 252-0881, Japan

• Osumi Kazuo

  Isuzu Advanced Engineering Center, Ltd., Fujisawa, Kanagawa 252-0881, Japan

• Kunikata Shinichi

  Department of Applied Physics, Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871, Japan

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