TY - JOUR
T1 - Metallic nitride azafullerenes
T2 - A novel class of fullerenes with interesting electronic properties
AU - Ling, Yan
AU - Stevenson, Steven
AU - Zhang, Yong
PY - 2011/5/18
Y1 - 2011/5/18
N2 - Following a recent report of the successful facile synthesis of one metallic nitride azafullerene (MNAF), a quantum chemical investigation was reported here on a series of MNAFs: LanSc3- nN@C79N, (n = 0, 1, 2, 3), in which La and Sc represent the largest and smallest transition metals that can form stable endohedral metallofullerenes. Their steric effects have similar trends compared to the corresponding metallic nitride fullerenes (MNFs) as LanSc 3-nN@C80. However, molecular orbital studies suggest for the first time that MNAFs have excellent electronic properties compared to MNFs and other azafullerenes including C59N, which was recently used in building n-type electronic devices.
AB - Following a recent report of the successful facile synthesis of one metallic nitride azafullerene (MNAF), a quantum chemical investigation was reported here on a series of MNAFs: LanSc3- nN@C79N, (n = 0, 1, 2, 3), in which La and Sc represent the largest and smallest transition metals that can form stable endohedral metallofullerenes. Their steric effects have similar trends compared to the corresponding metallic nitride fullerenes (MNFs) as LanSc 3-nN@C80. However, molecular orbital studies suggest for the first time that MNAFs have excellent electronic properties compared to MNFs and other azafullerenes including C59N, which was recently used in building n-type electronic devices.
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U2 - 10.1016/j.cplett.2011.04.030
DO - 10.1016/j.cplett.2011.04.030
M3 - Article
AN - SCOPUS:79955725545
SN - 0009-2614
VL - 508
SP - 121
EP - 124
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -