基于钆的混合金属氮化物团簇富勒烯Gd(x)Sc(3 - x)N@C80（x = 1, 2）

Gadolinium-based mixed-metal nitride clusterfullerenes Gd(x)Sc(3-x)N@C80 (x=1, 2).

作者信息

Yang Shangfeng, Kalbac Martin, Popov Alexey, Dunsch Lothar

机构信息

Group of Electrochemistry and Conducting Polymers Leibniz-Institute for Solid State and Materials Research Dresden 01171 Dresden, Germany.

出版信息

Chemphyschem. 2006 Sep 11;7(9):1990-5. doi: 10.1002/cphc.200600323.

DOI:10.1002/cphc.200600323

PMID:16892465

Abstract

The first gadolinium-based mixed-metal nitride clusterfullerenes Gd(x)Sc(3-x)N@C(80) (I) (1, x=2; 2, x=1) have been successfully synthesized by the reactive gas atmosphere method and isolated facilely by recycling high-performance liquid chromatography (HPLC). The sum yield of 1 and 2 is 30-40 times higher than that of Gd(3)N@C(80) (I). Moreover, an enhanced relative yield of 2 over the Sc(3)N@C(80) (I) is achieved under the optimized synthesis conditions. According to the UV/Vis/NIR spectroscopic characterization, 1 and 2 are both stable fullerenes with large optical band-gaps while 1 has higher similarity to Gd(3)N@C(80) (I) and 2 resembles Sc(3)N@C(80) (I). The vibrational structures of 1 and 2 are studied by Fourier-transform infrared (FTIR) spectroscopy as well as density functional theory (DFT) computations. In particular, the structures of the encaged Gd(x)Sc(3-x)N clusters within 1 and 2 are analyzed.

摘要

首个基于钆的混合金属氮化物团簇富勒烯Gd(x)Sc(3 - x)N@C(80)（I）（1，x = 2；2，x = 1）已通过反应性气体气氛法成功合成，并通过循环高效液相色谱（HPLC）轻松分离。1和2的总产率比Gd(3)N@C(80)（I）高30 - 40倍。此外，在优化的合成条件下，2相对于Sc(3)N@C(80)（I）的相对产率有所提高。根据紫外/可见/近红外光谱表征，1和2都是具有大光学带隙的稳定富勒烯，而1与Gd(3)N@C(80)（I）具有更高的相似性，2则类似于Sc(3)N@C(80)（I）。通过傅里叶变换红外（FTIR）光谱以及密度泛函理论（DFT）计算研究了1和2的振动结构。特别是，分析了1和2中包封的Gd(x)Sc(3 - x)N团簇的结构。