TY - JOUR
T1 - A density functional theory investigation for the open-shell metal-carbide endofullerene Lu 3C 2@C88(D 2:35) and closed-shell metal-nitride endofullerene Lu 3N@C 88(D 2:35)
AU - Wu, Jing Yi
AU - Xu, Wei
AU - Wang, Tai Shan
AU - Jiang, Li
AU - Shu, Chun Ying
AU - Wang, Chun Ru
PY - 2012
Y1 - 2012
N2 - By means of the density functional theory calculations, two C 88(D 2:35)-based endohedral fullerenes, Lu 3C 2@C 88(D 2:35) and Lu 3N@C 88(D 2:35) which encapsulate tri-lutetium carbide and tri-lutetium nitride cluster were investigated. For the cores in Lu 3C 2@C 88 and Lu 3N@C 88, the trivalent C 2 and N respectively template a butterfly-shaped endohedral moiety and a planar tri-lutetium cluster within the same D 2-symmetric C 88 cage. Moreover, Lu 3N@C 88-D 2 has a closed-shell electronic structure but for Lu 3C 2@C 88-D 2, it owns an unpaired electron mainly localized on the internal Lu 3C 2 cluster. These results clearly showed that the core unit C as well as N 3- play an important role in constructing molecular structures and electronic features of metallofullerenes. Furthermore, the electrochemical redox potentials, and vibrational frequencies of the two endofullerenes agree well with our experimental results. The electronic structures, ionization energies, electron affinities, inner clusters' dynamic motions of them have been predicted to further disclose the characters of these two metallofullerenes.
AB - By means of the density functional theory calculations, two C 88(D 2:35)-based endohedral fullerenes, Lu 3C 2@C 88(D 2:35) and Lu 3N@C 88(D 2:35) which encapsulate tri-lutetium carbide and tri-lutetium nitride cluster were investigated. For the cores in Lu 3C 2@C 88 and Lu 3N@C 88, the trivalent C 2 and N respectively template a butterfly-shaped endohedral moiety and a planar tri-lutetium cluster within the same D 2-symmetric C 88 cage. Moreover, Lu 3N@C 88-D 2 has a closed-shell electronic structure but for Lu 3C 2@C 88-D 2, it owns an unpaired electron mainly localized on the internal Lu 3C 2 cluster. These results clearly showed that the core unit C as well as N 3- play an important role in constructing molecular structures and electronic features of metallofullerenes. Furthermore, the electrochemical redox potentials, and vibrational frequencies of the two endofullerenes agree well with our experimental results. The electronic structures, ionization energies, electron affinities, inner clusters' dynamic motions of them have been predicted to further disclose the characters of these two metallofullerenes.
KW - Density Functional Theory
KW - Electronic Structures
KW - Frontier Molecular Orbital
KW - Metallofullerene
KW - Redox
KW - Vibrational Frequencies
UR - http://www.scopus.com/inward/record.url?scp=84862991494&partnerID=8YFLogxK
U2 - 10.1166/jnn.2012.5687
DO - 10.1166/jnn.2012.5687
M3 - Article
AN - SCOPUS:84862991494
SN - 1533-4880
VL - 12
SP - 2254
EP - 2260
JO - Journal of Nanoscience and Nanotechnology
JF - Journal of Nanoscience and Nanotechnology
IS - 3
ER -