TY - JOUR
T1 - Theoretical study of sila-adamantane
AU - Pichierri, Fabio
N1 - Funding Information:
I thank the financial support from the 21st Century COE Program ‘Giant Molecules and Complex Systems’ of MEXT hosted at Tohoku University.
PY - 2006/4/15
Y1 - 2006/4/15
N2 - Density functional theory calculations have been carried out to characterize the ground-state electronic structure of the recently synthesized sila-adamantane cluster, Si14C24H72, which represents the smallest repeat unit of bulk silicon lattice [J. Fischer et al., Science 310 (2005) 825]. The computed HOMO-LUMO gap (∼4.5 eV) and ionization potential (∼6.4 eV) along with a negative value of the electron affinity indicate that the cluster is exceptionally stable against both oxidation and reduction. The chemical functionalization of this cluster (with -OH groups) and the encapsulation of small ions (Li+, Na+, and F-) into its Si10 cage have also been computationally explored.
AB - Density functional theory calculations have been carried out to characterize the ground-state electronic structure of the recently synthesized sila-adamantane cluster, Si14C24H72, which represents the smallest repeat unit of bulk silicon lattice [J. Fischer et al., Science 310 (2005) 825]. The computed HOMO-LUMO gap (∼4.5 eV) and ionization potential (∼6.4 eV) along with a negative value of the electron affinity indicate that the cluster is exceptionally stable against both oxidation and reduction. The chemical functionalization of this cluster (with -OH groups) and the encapsulation of small ions (Li+, Na+, and F-) into its Si10 cage have also been computationally explored.
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U2 - 10.1016/j.cplett.2006.01.091
DO - 10.1016/j.cplett.2006.01.091
M3 - Article
AN - SCOPUS:33645886932
SN - 0009-2614
VL - 421
SP - 319
EP - 323
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -