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Magnetic Moment Enhancement for Mn-7 Cluster on Graphene

TitleMagnetic Moment Enhancement for Mn-7 Cluster on Graphene
Publication TypeJournal Article
Year of Publication2014
AuthorsLiu, XJ, Wang, CZ, Lin, HQ, Ho, KM
JournalJournal of Physical Chemistry C
Volume118
Pagination19123-19128
Date Published08
Type of ArticleArticle
ISBN Number1932-7447
Accession NumberWOS:000340809600033
Keywordsaugmented-wave method, basis-set, defects, initio, metals, total-energy calculations
Abstract

Mn-7 cluster on graphene with different structural motifs and magnetic orders are investigated systematically by first-principles calculations. The calculations show that Mn-7 on graphene prefers a two-layer motif and exhibits a ferrimagnetic coupling. The magnetic moment of the Mn-7 cluster increases from 5.0 mu(B) at its freestanding state to about 6.0 mu(B) upon adsorption on graphene. Mn-7 cluster also induces about 0.3 mu(B) of magnetic moment in the graphene layer, leading to an overall enhancement of 1.3 mu(B) magnetic moment for Mn-7 on graphene. Detail electron transfer and bonding analysis have been carried out to investigate the origin of the magnetic enhancement.

DOI10.1021/jp504329c
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Exploratory Theory