Self-assembly of C<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si3.svg"><mml:msub><mml:mrow/><mml:mn>60</mml:mn></mml:msub></mml:math> layers at Tl/NiSi<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si4.svg"><mml:msub><mml:mrow/><mml:mn>2</mml:mn></mml:msub></mml:math> atomic sandwich on Si(111)

Mararov, V.V.; Utas, T.V.; Bondarenko, L. V.; Tupchaya, A. Y.; Vekovshinin, Y. E.; Грузнев, Д. В.; Mihalyuk, A.N.; Зотов, А. В.; Саранин, А. А.

doi:10.1016/j.susc.2021.121934

Cited by 1 publication

(4 citation statements)

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“…Their second lower-energy isomers are found to have magnetic moments of 5.0 µB and 3.0 µB, which are less stable than the ground states by approximately 0.01 eV and are 0.03 eV higher in energy, respectively. In addition, for Cr&(B@C 60 ) 2 -η 5 and Cr&(B@C 6 0) 2 -η 6 , the magnetic moment of 6.0 µB and 2.0 µB is observed for their ground states, which are approximately 0.03 eV and 0.17 eV lower in energy, respectively, than their second higher-energy isomers with the same magnetic moment of 4.0 µB. The inset in Figure 2 shows the spin densities of V&(B@C 60 ) 2 and Cr&(B@C 60 ) 2 .…”

Section: Resultsmentioning

confidence: 99%

“…Clearly, the magnetic moments of both systems are mainly contributed to the B atoms and TM atoms. The B atom and TM atom for V&(B@C 60 ) 2 -η 5 and Cr&(B@C 60 ) 2 -η 6 contribute to opposite spins. In contrast, the same spins are found for the B atom and Cr atom in Cr&(B@C 60 ) 2 -η 5 .…”

Section: Resultsmentioning

confidence: 99%

“…The energy difference between FM and AFM states. Atomic coordination of V&(B@C60) 2 -η 5 . Atomic coordination of V&(B@C60) 2 -η 6 .…”

Section: Supplementary Materialsmentioning

confidence: 99%

“…Since the discovery of C 60 in 1985 [1,2], various fullerenes and their derivatives have attracted great attention due to their extraordinary stability and unique chemical and physical properties [3][4][5][6][7]. Particularly, versatile polygons, such as pentagons and hexagons, in fullerenes enabled them to be potential ligands bonding in external metal elements.…”

Section: Introductionmentioning

confidence: 99%

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Ab Initio Study of Structural, Electronic and Magnetic Properties of TM&(B@C60) (TM = V, Cr) Sandwich Clusters and Infinite Molecular Wires

Guo

Qian

et al. 2022

Nanomaterials

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The geometrical structure, electronic and magnetic properties of B-endoped C60 (B@C60) ligand sandwich clusters, TM&(B@C60)2 (TM = V, Cr), and their one-dimensional (1D) infinite molecular wires, [TM&(B@C60)]∞, have been systematically studied using first-principles calculations. The calculations showed that the TM atoms can bond strongly to the pentagonal (η5-coordinated) or hexagonal rings (η6-coordinated) of the endoped C60 ligands, with binding energies ranging from 1.90 to 3.81 eV. Compared to the configurations with contrast-bonding characters, the η6- and η5-coordinated bonding is energetically more favorable for V-(B@C60) and Cr-(B@C60) complexes, respectively. Interestingly, 1D infinite molecular wire [V&(B@C60)-η6]∞ is an antiferromagnetic half-metal, and 1D [Cr&(B@C60)-η5]∞ molecular wire is a ferromagnetic metal. The tunable electronic and magnetic properties of 1D [TM&(B@C60)]∞ SMWs are found under compressive and tensile stains. These findings provide additional possibilities for the application of C60-based sandwich compounds in electronic and spintronic devices.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

“…The energy difference between FM and AFM states. Atomic coordination of V&(B@C60) 2 -η 5 . Atomic coordination of V&(B@C60) 2 -η 6 .…”

Section: Supplementary Materialsmentioning

confidence: 99%