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arXiv 1002.4834cond-mat.mtrl-sci
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纳米棒、纳米管和表面的金属氧化物稳定性趋势

Trends in Metal Oxide Stability for Nanorods, Nanotubes, and Surfaces

D. J. Mowbray, J. I. Martinez, F. Calle-Vallejo, J. Rossmeisl, K. S. Thygesen, K. W. Jacobsen, J. K. Norskov

摘要:

纳米结构的形成能在决定其性质,包括催化活性方面起着重要作用。对于15种不同的金红石和8种不同的钙钛矿金属氧化物的情况下,我们发现,密度泛函理论(DFT)计算的(2,2)纳米棒,(3,3)纳米管,(110)和(100)表面的形成能可以半定量地描述的金属-氧键断裂的分数和键带中心的块状金属氧化物。

英文摘要:

The formation energies of nanostructures play an important role in determining their properties, including the catalytic activity. For the case of 15 different rutile and 8 different perovskite metal oxides, we find that the density functional theory (DFT) calculated formation energies of (2,2) nanorods, (3,3) nanotubes, and the (110) and (100) surfaces may be described semi-quantitatively by the fraction of metal--oxygen bonds broken and the bonding band centers in the bulk metal oxide.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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