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Spatial spin-charge separation in neutral endohedral metallofullerene: A combined restricted open-shell MP2 and Car-Parrinello molecular dynamics study
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0003-0185-5724
2013 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 557, 71-75 p.Article in journal (Refereed) Published
Abstract [en]

We present the first theoretical evidence of the unusual separation of spin and charge degrees of freedom of electron in a neutral endohedral metallofullerene, Sc@C-50. To demystify its origin, we have performed computation at the level of ROMP2 in combination with Car-Parrinello molecular dynamics at 300 K on a series of Sc@C-n. Our inspection reveals that a sharp fall of electron correlation in Sc@C-50 makes the system so sensitive that, to avoid additional Pauli repulsion, Sc leaves the charge component of the solitary 3d electron to C-50 keeping the spin density over its own.

Place, publisher, year, edition, pages
2013. Vol. 557, 71-75 p.
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Physical Chemistry
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URN: urn:nbn:se:kth:diva-119105DOI: 10.1016/j.cplett.2012.11.068ISI: 000314624300013Scopus ID: 2-s2.0-84872908393OAI: oai:DiVA.org:kth-119105DiVA: diva2:610659
Note

QC 20130312

Available from: 2013-03-12 Created: 2013-03-07 Last updated: 2017-12-06Bibliographically approved

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Natarajan Arul, Murgan

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