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首页> 外文期刊>Chemistry: A European journal >Electronic Structure and Redox Properties of Metal Nitride EndohedralFullerenes M_3N@C_(2n)(M = Sc, Y, La, and Gd; 2n = 80, 84, 88, 92, 96)
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Electronic Structure and Redox Properties of Metal Nitride EndohedralFullerenes M_3N@C_(2n)(M = Sc, Y, La, and Gd; 2n = 80, 84, 88, 92, 96)

机译：氮化金属内六面体富勒烯M_3N @ C_（2n）（M = Sc，Y，La和Gd; 2n = 80、84、88、92、96）的电子结构和氧化还原特性

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摘要

An extensive study of theredox properties of metal nitride endo-hedral fullerenes (MNEFs) based onDFT computational calculations hasbeen performed. The electronic struc-ture of the singly oxidized and reducedMNEFs has been thoroughly analyzedand the first anodic and cathodic po-tentials, as well as the electrochemicalgaps, have been predicted for a largenumber of M_3N@C_(2n)systems (M = Sc,Y, La, and Gd; 2n =80, 84, 88, 92, and96). In particular, calculations that in-clude thermal and entropic effects cor-rectly predict the different anodic be-havior of the two isomers (I_hand D_(5h))of Sc_3N@C_(80), which is the basis fortheir electrochemical separation. Im-portant differences were found in theelectronic structure of reducedM_3N@C_(80)when M =Sc or is amore electropositive metal, such as Yor Gd. Moreover, the changes in theelectrochemical gaps within theGd_3N@C_(2n)series (2n =80, 84, and 88)have been rationalized and the use ofY-based computational models to studythe Gd-based systems has been justi-fied. The redox properties of the larg-est MNEFs characterized so far,La_3N@C_(2n)(2n = 92 and 96), were alsocorrectly predicted. Finally, the qualityof these predictions and their useful-ness in distinguishing the carbon cagesfor MNEFs with unknown structures isdiscussed.
机译：基于DFT计算计算，对金属氮化物内面富勒烯（MNEF）的氧化还原特性进行了广泛的研究。已经对单氧化和还原的MNEF的电子结构进行了详尽的分析，并针对大量的M_3N @ C_（2n）系统预测了第一阳极和阴极电位以及电化学间隙（M = Sc，Y ，La和Gd; 2n = 80、84、88、92和96）。特别地，包括热和熵效应在内的计算正确地预测了Sc_3N @ C_（80）的两个异构体（I_hand D_（5h））的不同阳极行为，这是其电化学分离的基础。当M = Sc或为正电性金属（如Yor Gd）时，在还原的M_3N @ C_（80）的电子结构中发现了重要差异。此外，已经合理化了Gd_3N @ C_（2n）系列（2n = 80、84和88）中电化学间隙的变化，并且已经合理地使用基于Y的计算模型来研究基于Gd的系统。到目前为止，还正确预测了最大的MNEFs La_3N @ C_（2n）（2n = 92和96）的氧化还原特性。最后，讨论了这些预测的质量及其在区分结构未知的MNEF的碳笼中的有用性。

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