Extending the cluster scaling technique to ruthenium clusters with hcp structures
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- 作者：Thomas M. Soinia ; Xiufang Mab ; Olcay Ü ; zengi Aktü ; rka ; 1 ; Suwit Suthirakunb ; Alexander Genestb ; Notker Rö ; scha ; b ; roesch@mytum.de" class="auth_mail" title="E-mail the corresponding author
- 关键词：Cluster scaling ; Ruthenium ; Hexagonal close-packed ; Face-centered cubic ; DFT calculations
- 刊名：Surface Science
- 出版年：2016
- 出版时间：January 2016
- 年：2016
- 卷：643
- 期：Complete
- 页码：156-163
- 全文大小：958 K
文摘
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Run clusters with hcp and fcc motifs were examined at the GGA-PBE level.
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hcp clusters, scaling better than fcc clusters, extrapolate well to bulk values.
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From Ru55/57 clusters, hcp structures are preferred over fcc, as in the bulk.
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Results of all-electron scalar-relativistic and plane-wave PAW are very similar.