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Title: Electronic and Optical Properties of VSc2N@C68 Fullerene

Journal Article · · Journal of Physical Chemistry. C
 [1];  [1];  [1];  [1]
  1. Univ. of Texas at El Paso, TX (United States). Dept. of Physics
+ Show Author Affiliations

Here, 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 μB 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.

Research Organization:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
SC0002168; SC0006818
OSTI ID:
1480441
Journal Information:
Journal of Physical Chemistry. C, Vol. 120, Issue 49; ISSN 1932-7447
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 7 works
Citation information provided by
Web of Science

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Cited By (2)

Electronic structure calculation of vanadium-and scandium-based endohedral fullerenes VSc 2 N@C 2 n (2 n = 70, 76, 78, 80) journal September 2018
Electronic and optical properties of C24, C12X6Y6, and X12Y12 (X = B, Al and Y = N, P) journal July 2018

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