TY - JOUR
T1 - Arè endohedral metal(IV)C28 compounds hypervalent?
AU - Häberlen, Oliver D.
AU - Rösch, Notker
AU - Dunlap, Brett I.
N1 - Funding Information:
This work was supported by the Deutsche For-schungsgemeinschaft (NR), by the Fonds der Chemischen Industrie (NR), and by the US Office of Naval Research through the Naval Research Laboratory (BID). The stay of BID at the Technische Universitit Milnchen, where this work was done, was made possible through a NATO travel grant (CRG 920132).
PY - 1992/12/11
Y1 - 1992/12/11
N2 - Nonrelativistic and, where appropriate, scalar-relativistic linear combination of Gaussian-type orbital (LCGTO) local density functional (LDF) calculations on Ti{C28}, Ce{28}, Ti{C28H4}, Ce{C28H4}, the corresponding empty fullerene C28, and the corresponding hydrogenated fullerene C28H4 are compared. The empty fullerene is tetravalent and strongly binds four hydrogen atoms on its exterior or a tetravalent atom inside. Combining a tetravalent endohedral atom with four exterior hydrogen atoms significantly weakens the two different sets of bounds and leads to an open-shell electronic structure.
AB - Nonrelativistic and, where appropriate, scalar-relativistic linear combination of Gaussian-type orbital (LCGTO) local density functional (LDF) calculations on Ti{C28}, Ce{28}, Ti{C28H4}, Ce{C28H4}, the corresponding empty fullerene C28, and the corresponding hydrogenated fullerene C28H4 are compared. The empty fullerene is tetravalent and strongly binds four hydrogen atoms on its exterior or a tetravalent atom inside. Combining a tetravalent endohedral atom with four exterior hydrogen atoms significantly weakens the two different sets of bounds and leads to an open-shell electronic structure.
UR - https://www.scopus.com/pages/publications/0000971277
U2 - 10.1016/0009-2614(92)87014-G
DO - 10.1016/0009-2614(92)87014-G
M3 - Article
AN - SCOPUS:0000971277
SN - 0009-2614
VL - 200
SP - 418
EP - 423
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4
ER -