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论文类型：期刊论文

发表时间：2009-02-01

发表刊物：JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE

收录刊物：SCIE、EI、Scopus

卷号：6

期号：2,SI

页面范围：434-438

ISSN号：1546-1955

关键字：Metallofullerene; La-2 @C-72; Relativistic Effect; NMR; UV-VIS-NIR Spectrum

摘要：By means of relativistic density functional theory method (DFT) based on the zeroth-order regular approximation (ZORA), we compare the two isomers, i.e., #10611 and #10958 of La-2 @C-72 in the view of both kinetic and thermodynamic stability. The calculated La-139 chemical shift for isomer #10611 is in excellent agreement with the experimental observation, suggesting that isomer #10611 is the main configuration of this metallofullerene molecule. To further confirm this conclusion, the electronic absorption spectra of these two isomers are simulated using relativistic time-dependent density functional theory (TDDFT) method, again isomer #10611 agrees reasonably well with the experimental results.