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How Big Does a Si Nanocluster Favor Bulk Bonding Geometry?

TitleHow Big Does a Si Nanocluster Favor Bulk Bonding Geometry?
Publication TypeJournal Article
Year of Publication2016
AuthorsYang, WH, Lu, WC, Wang, CZ, Ho, KM
JournalJournal of Physical Chemistry C
Volume120
Pagination1966-1970
Date Published01
Type of ArticleArticle
ISBN Number1932-7447
Accession NumberWOS:000369116100067
Keywordsgrowth-patterns, plane-wave, relative stability, si-45, sized silicon clusters, transition
Abstract

also showed that although the icosahedral structure is energetically competitive with the bulk-like structures at the special size of 220 atoms, the bulk-like structures are more robust as the number of atoms varies. We also studied the structure energy trend for Si NCs as the function of cluster size and the structural transition to bulk-like motif occur at the size range of 173-215 atoms.

DOI10.1021/acs.jpcc.5b11004
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Exploratory Theory