Evidence for Endohedral Muonium in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">K</mml:mi></mml:mrow><mml:mrow><mml:mi>x</mml:mi></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">C</mml:mi></mml:mrow><mml:mrow><mml:mn>60</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>and Consequences for Electronic Structure

Kiefl, R. F.; Duty, Tim; Schneider, J. W.; MacFarlane, W. A.; Chow, K. H.; Elzey, John W.; Mendels, P.; Morris, G.D.; Brewer, J. H.; Ansaldo, Eduardo J.; Niedermayer, Ch.; Noakes, D. R.; Stronach, C. E.; Hitti, B.; Fischer, J. E.

doi:10.1103/physrevlett.70.1353

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2017

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“…In Fig. 2 [26][27][28] while there is a metallic and even superconductivity character in 3 negatively charged fullerenes [29][30][31]. Despite this knowledge a full understanding of metallic behavior of fullerides is still lacking.…”

Section: Resultsmentioning

confidence: 99%

Multiconfigurational Study of the Electronic Structure of Negatively Charged Fullerens

Naderi¹,

Veryazov²

2017

JCCE

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Multiconfigurational second order perturbation theory was employed in order to describe the ground and excited states of . Different choices of the active spaces are discussed and the possibility to apply multiconfigurational theory to study is investigated. The calculations were performed for all possible spin states (for selected charge) and show the preference of low spin state. The energy difference between twoand pairs -and -shows that the probability to create a charge alternation in fullerides is small.

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