TY - JOUR
T1 - Is fullerene C60 large enough to host a multiply bonded dimetal?
AU - Infante, Ivan
AU - Gagliardi, Laura
AU - Scuseria, Gustavo E.
PY - 2008/6/11
Y1 - 2008/6/11
N2 - Some dimetal fullerenes M2@C60 (M = Cr, Mo, W) have been studied with computational quantum chemistry methods. The transition metal diatomic molecules Cr2, Mo2, W2 form exohedral complexes with C60, while U2 forms a highly symmetric endohedral compound and it is placed in the center of the C60 cavity. This highly symmetric structure is an artifact due to the small size of the C60 cavity, which constrains U2 at the center. If a larger cavity is used, like C70 or C84, U2 preferentially binds the internal walls of the cavity and the U-U bond no longer exists.
AB - Some dimetal fullerenes M2@C60 (M = Cr, Mo, W) have been studied with computational quantum chemistry methods. The transition metal diatomic molecules Cr2, Mo2, W2 form exohedral complexes with C60, while U2 forms a highly symmetric endohedral compound and it is placed in the center of the C60 cavity. This highly symmetric structure is an artifact due to the small size of the C60 cavity, which constrains U2 at the center. If a larger cavity is used, like C70 or C84, U2 preferentially binds the internal walls of the cavity and the U-U bond no longer exists.
UR - http://www.scopus.com/inward/record.url?scp=44949098549&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=44949098549&partnerID=8YFLogxK
U2 - 10.1021/ja800847j
DO - 10.1021/ja800847j
M3 - Article
C2 - 18479110
AN - SCOPUS:44949098549
SN - 0002-7863
VL - 130
SP - 7459
EP - 7465
JO - Journal of the American Chemical Society
JF - Journal of the American Chemical Society
IS - 23
ER -