Theoretical study on the motion of a La atom inside a C82 cage.
Theoretical study on the motion of a La atom inside a C82 cage.
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DOI：
10.1021/jp064801l
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发表时间：
2007-01
期刊：
影响因子：
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通讯作者：
P. Jin;C. Hao;Shenmin Li;Weihong Mi;Zhen-Bo Sun;Junfeng Zhang;Q. Hou
中科院分区：
文献类型：
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作者：
P. Jin;C. Hao;Shenmin Li;Weihong Mi;Zhen-Bo Sun;Junfeng Zhang;Q. Hou
用杂化密度泛函方法（B3 LYP）研究了单个镧原子在C82（C2 v）笼中的运动.得到的势能面（PES）表明，被包裹的La原子只能围绕最小能量势阱振荡，这与Nishibori等人描述的室温下巨碗状运动的情形明显不同（Nishibori，E.; Takata，M.; Sakata，M.; Tanaka，H.; Hasegawa，M.; Shinohara，H.化学物理快报2000，330，497-502.）有趣的是，我们的计算表明，当温度足够高时，La原子可能会经历船形运动。此外，计算的C2 v [La@C82]-的13 C NMR谱与实验的核磁共振（NMR）谱非常一致（Tsuchiya，T.; Wakahara，T.; Maeda，Y.;赤坂; Waelchli，M.;加藤，T.; Okubo，H.; Mizorogi，N.;小林; Nagase，S.新的。2005，117，3346-3349），这证实了具有C2 v对称性的La@C82的异构体是最稳定的。
The motion of a single lanthanum atom inside a C82 (C2v) fullerene cage has been investigated by means of the hybrid density functional method (B3LYP). The obtained potential energy surface (PES) suggests that the encapsulated La atom can oscillate only around the minimum energy potential well, which is apparently different from the scenario of a giant bowl-shaped movement at room temperature described by Nishibori et al. (Nishibori, E.; Takata, M.; Sakata, M.; Tanaka, H.; Hasegawa, M.; Shinohara, H. Chem. Phys. Lett. 2000, 330, 497-502.) Interestingly, our calculations show that the La atom may probably undergo a boat-shaped movement when the temperature is high enough. In addition, the computed 13C NMR spectrum of the C2v [La@C82]- is in an excellent agreement with the experimental nuclear magnetic resonance (NMR) spectrum (Tsuchiya, T.; Wakahara, T.; Maeda, Y.; Akasaka, T.; Waelchli, M.; Kato, T.; Okubo, H.; Mizorogi, N.; Kobayashi, K.; Nagase, S. Anew. Chem. 2005, 117, 3346-3349), which confirms that the isomer of La@C82 with the C2v symmetry is the most stable.