TY - JOUR
T1 - Exohedral functionalization of the icosahedral cluster Si 20H20
T2 - A density functional theory study
AU - Pichierri, Fabio
AU - Kumar, Vijay
AU - Kawazoe, Yoshiyuki
N1 - Funding Information:
V.K. thankfully acknowledges the kind hospitality at the Institute for Materials Research, Tohoku University, and the Japan Society for Promotion of Science (JSPS) for support. We are grateful to the staff of the Center for Computational Materials Science for allowing the use of the Hitachi SR8000/64 supercomputer facilities. F.P. thankfully acknowledges the financial support from the 21st century COE program ‘Giant Molecules and Complex Systems’ of MEXT hosted at Tohoku University.
PY - 2004/1/15
Y1 - 2004/1/15
N2 - We report results of density functional theory calculations on three derivatives of the recently predicted hydrogenated silicon fullerene cluster Si20H20 using the B3PW91 hybrid exchange-correlation functional with the 6-311+G(d) basis set. The cluster has been exohedrally functionalized by replacing one of its H atoms with -CH2OH, -COOH, and -CONH2. The resulting functionalized clusters have nearly the same HOMO-LUMO gaps as that of the perhydrogenated silicon fullerene leading to the possibility of developing new silicon fullerene-based molecules for medico-biological applications. The deprotonated Si20H 19(COO-) cluster displays a very large permanent dipole moment along with a strongly localized HOMO on its carboxyl group.
AB - We report results of density functional theory calculations on three derivatives of the recently predicted hydrogenated silicon fullerene cluster Si20H20 using the B3PW91 hybrid exchange-correlation functional with the 6-311+G(d) basis set. The cluster has been exohedrally functionalized by replacing one of its H atoms with -CH2OH, -COOH, and -CONH2. The resulting functionalized clusters have nearly the same HOMO-LUMO gaps as that of the perhydrogenated silicon fullerene leading to the possibility of developing new silicon fullerene-based molecules for medico-biological applications. The deprotonated Si20H 19(COO-) cluster displays a very large permanent dipole moment along with a strongly localized HOMO on its carboxyl group.
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U2 - 10.1016/j.cplett.2003.11.087
DO - 10.1016/j.cplett.2003.11.087
M3 - Article
AN - SCOPUS:0347089338
SN - 0009-2614
VL - 383
SP - 544
EP - 548
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 5-6
ER -