Electronic and Optical Properties of VSc2N@C68 Fullerene

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• 作者：Shusil Bhusal ; Rajendra R. Zope ; Surendra Bhatta ; Tunna Baruah
• 刊名：Journal of Physical Chemistry C
• 出版年：2016
• 出版时间：December 15, 2016
• 年：2016
• 卷：120
• 期：49
• 页码：27813-27819
• 全文大小：430K
• ISSN：1932-7455

文摘

We report a detailed investigation of structural, electronic, and spectroscopic properties of VSc₂N@C₆₈ endohedral fullerene. First, the candidate structures of the ground state are obtained using a systematic approach in which 900 isomers of endohedral fullerenes were screened for their energetic stability. The stability of some of the most promising isomers was studied using density functional theory at the all-electron level using large polarized Gaussian basis sets. Although the dopant vanadium atom is also in the same charge state as Sc, the doping changes the structure and the spin state from that of Sc₃N@C₆₈. The d-orbitals of the V atom lead to a spin state with spin moment of 2 μ_B for the endohedral fullerene. The spin–orbit coupling strength is, however, weak, leading to vanishingly small zero-field splitting of the spin levels. The ionization energy, electron affinity, and the quasi-particle gap of the most stable isomer are comparable to those of C₆₀. The vibrational frequency analysis shows that the structure is stable. Finally, the infrared, Raman, and optical spectra of the most stable fullerene are calculated, which can aid in identification of the cluster in experiments.