Asymmetric localization of titanium in C28

Brett I. Dunlap; Oliver D. Häberlen; Notker Rösch

doi:10.1021/j100202a003

Asymmetric localization of titanium in C₂₈

Brett I. Dunlap, Oliver D. Häberlen, Notker Rösch

Associate Professorship of Theoretical Chemistry (2008 — 2024)

Research output: Contribution to journal › Article › peer-review

60 Scopus citations

Abstract

Linear combination of Gaussian-type orbital (LCGTO) local density functional (LDF) calculations on the Ti@C₂₈ endohedral fullerene complex suggest that the titanium atom is too small to fill completely the interior volume of the tetrahedral C₂₈ fullerene and the titanium atom is attracted a significant distance, 0.5 Å, toward one of the four corners of the tetrahedron. This may be one reason why Ti@C₂₈ is experimentally less abundant and stable than U@C₂₈, which has a larger endohedral atom.

Original language	English
Pages (from-to)	9095-9097
Number of pages	3
Journal	Journal of Physical Chemistry
Volume	96
Issue number	23
DOIs	https://doi.org/10.1021/j100202a003
State	Published - 1992

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title = "Asymmetric localization of titanium in C28",

abstract = "Linear combination of Gaussian-type orbital (LCGTO) local density functional (LDF) calculations on the Ti@C28 endohedral fullerene complex suggest that the titanium atom is too small to fill completely the interior volume of the tetrahedral C28 fullerene and the titanium atom is attracted a significant distance, 0.5 {\AA}, toward one of the four corners of the tetrahedron. This may be one reason why Ti@C28 is experimentally less abundant and stable than U@C28, which has a larger endohedral atom.",

author = "Dunlap, {Brett I.} and H{\"a}berlen, {Oliver D.} and Notker R{\"o}sch",

year = "1992",

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journal = "Journal of Physical Chemistry",

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T1 - Asymmetric localization of titanium in C28

AU - Dunlap, Brett I.

AU - Häberlen, Oliver D.

AU - Rösch, Notker

PY - 1992

Y1 - 1992

N2 - Linear combination of Gaussian-type orbital (LCGTO) local density functional (LDF) calculations on the Ti@C28 endohedral fullerene complex suggest that the titanium atom is too small to fill completely the interior volume of the tetrahedral C28 fullerene and the titanium atom is attracted a significant distance, 0.5 Å, toward one of the four corners of the tetrahedron. This may be one reason why Ti@C28 is experimentally less abundant and stable than U@C28, which has a larger endohedral atom.

AB - Linear combination of Gaussian-type orbital (LCGTO) local density functional (LDF) calculations on the Ti@C28 endohedral fullerene complex suggest that the titanium atom is too small to fill completely the interior volume of the tetrahedral C28 fullerene and the titanium atom is attracted a significant distance, 0.5 Å, toward one of the four corners of the tetrahedron. This may be one reason why Ti@C28 is experimentally less abundant and stable than U@C28, which has a larger endohedral atom.

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U2 - 10.1021/j100202a003

DO - 10.1021/j100202a003

M3 - Article

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VL - 96

SP - 9095

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JO - Journal of Physical Chemistry

JF - Journal of Physical Chemistry

IS - 23

ER -

Asymmetric localization of titanium in C₂₈

Abstract

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