Theoretical study on the motion of a la atom inside a c-82 cage
文献类型：期刊论文
| 作者 | Jin, Peng; Hao, Ce; Li, Shenmin; Mi, Weihong; Sun, Zhenchao; Zhang, Junfeng; Hou, Qingfeng |
| 刊名 | Journal of physical chemistry a
 |
| 出版日期 | 2007-01-11 |
| 卷号 | 111期号:1页码:167-169 |
| ISSN号 | 1089-5639 |
| DOI | 10.1021/jp0648011 |
| 通讯作者 | Hao, ce(haoce@dlut.edu.cn) |
| 英文摘要 | The motion of a single lanthanum atom inside a c-82 (c-2v) 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 c-13 nmr spectrum of the c-2v [la@c-82](-) 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@c-82 with the c-2v symmetry is the most stable. |
| WOS关键词 | MOLECULAR-ORBITAL METHODS ; ENDOHEDRAL METALLOFULLERENES ; BASIS-SETS ; LA-AT-C-82 ; DENSITY ; SC-2-AT-C-84 ; ANION |
| WOS研究方向 | Chemistry ; Physics |
| WOS类目 | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| 语种 | 英语 |
| WOS记录号 | WOS:000243229000021 |
| 出版者 | AMER CHEMICAL SOC |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2374096 |
| 专题 | 计算机网络信息中心 |
| 通讯作者 | Hao, Ce |
| 作者单位 | 1.Dalian Univ Technol, State Key Lab Fine Chem, Dalian 116024, Peoples R China 2.Chinese Acad Sci, CNIC, Virtual Lab Computat Chem, Beijing, Peoples R China 3.Dalian Univ Technol, Key Lab Bioorgan Chem, Dalian 116622, Peoples R China 4.Nanjing Univ, Dept Earth Sci, Nanjing 210093, Peoples R China |
| 推荐引用方式 GB/T 7714 | Jin, Peng,Hao, Ce,Li, Shenmin,et al. Theoretical study on the motion of a la atom inside a c-82 cage[J]. Journal of physical chemistry a,2007,111(1):167-169. |
| APA | Jin, Peng.,Hao, Ce.,Li, Shenmin.,Mi, Weihong.,Sun, Zhenchao.,...&Hou, Qingfeng.(2007).Theoretical study on the motion of a la atom inside a c-82 cage.Journal of physical chemistry a,111(1),167-169. |
| MLA | Jin, Peng,et al."Theoretical study on the motion of a la atom inside a c-82 cage".Journal of physical chemistry a 111.1(2007):167-169. |
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