2006
DOI: 10.1080/15363830600663974
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Structure and Stability of Substitutional Metallofullerenes of the First‐Row Transition Metals

Abstract: A DFT investigation of substitutional metallofullerenes MC 59 (M ¼ Sc-Ni) shows that they are drop-shaped, with the deviation from spherical structure depending on the size of the metal atom. The metal atomic radius, however, seems to be unimportant for the stability of the metallofullerenes. In general, the stability increases toward the right-hand side of the transition series, commensurate with the higher electronegativities of the late transition metals. CrC 59 is calculated to be more stable than the meta… Show more

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Cited by 13 publications
(3 citation statements)
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“…Basis set superposition errors (BSSE) were estimated by the counterpoise correction method. Further details and references can be found in an accompanying publication (12).…”
Section: Computational Detailsmentioning
confidence: 99%
“…Basis set superposition errors (BSSE) were estimated by the counterpoise correction method. Further details and references can be found in an accompanying publication (12).…”
Section: Computational Detailsmentioning
confidence: 99%
“…As a theoretical counterpart to experiments, density-functional theory ͑DFT͒ provides a well-suited and reliable approach to elucidate the relationship between the bonding properties of the fullerenes and the nature of the dopants. 3 However, while several studies of TM substitutional and endohedral heterofullerenes have been reported over the years, [4][5][6][7][8][9][10][11][12] the literature about the electronic structure of exohedral TM is nearly nonexistent. 11,13 The main purpose of this paper is to fill this gap by describing the electronic properties of Ta-doped exohedral heterofullerenes.…”
Section: Introductionmentioning
confidence: 99%
“…[4][5][6][7] The scarce information about structure and stability of this class of compound may be complemented by theory. Here, we give an overview of result from our recent studies 8,9 of substitutionally doped metallofullerenes, MC 59 , involving all group 3-10 transition metals, based on high-level density functional theory calculations.…”
mentioning
confidence: 99%