Electronic and Molecular Structures of the CeB6 Monomer

The Journal of Physical Chemistry. a
Jarrett L MasonCaroline Chick Jarrold

Abstract

The electronic and molecular structure of the CeB6 molecular unit has been probed by anion PE spectroscopy and DFT calculations to gain insight into structural and electronic relaxation on edge and corner sites of this ionic material. While boron in bulk lanthanide hexaboride materials assumes octahedral B63- units, the monomer assumes a less compact structure to delocalize the charge. Two competitive molecular structures were identified for the anion and neutral species, which include a boat-like structure and a planar or near-planar teardrop structure. Ce adopts different orbital occupancies in the two isomers; the boat-like structure has a 4f superconfiguration while the teardrop favors a 4f 6s occupancy. The B6 ligand in these structures carries a charge of -4 and -3, respectively. The teardrop structure, which was calculated to be isoenergetic with the boat structure, was most consistent with the experimental spectrum. B6-local orbitals crowd the energy window between the Ce 4f and 6s (HOMO) orbitals. A low-lying transition from the B-based orbitals is observed slightly less than 1 eV above the ground state. The results suggest that edge and corner conductivity involves stabilized, highly diffuse 6s orbitals or bands rathe...Continue Reading

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Dec 7, 2018·The Journal of Physical Chemistry. a·Jarrett L MasonCaroline Chick Jarrold
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Citations

May 24, 2019·Chemical Society Reviews·Tian JianLai-Sheng Wang
Sep 26, 2019·Physical Chemistry Chemical Physics : PCCP·Hassan HarbHrant P Hratchian
Mar 1, 2021·The Journal of Chemical Physics·Hassan Harb, Hrant P Hratchian
Mar 20, 2021·The Journal of Physical Chemistry. a·Zhi-Yu JiangLai-Sheng Wang
Apr 21, 2021·Physical Chemistry Chemical Physics : PCCP·Yuhang JiangZhiyong Wang
May 8, 2021·The Journal of Physical Chemistry. a·Siyu JinCheng Lu
Jul 10, 2021·The Journal of Chemical Physics·Jarrett L MasonCaroline Chick Jarrold
Jul 16, 2021·The Journal of Physical Chemistry. a·Caleb HuizengaCaroline Chick Jarrold
Nov 9, 2019·Accounts of Chemical Research·Jarrett L MasonCaroline Chick Jarrold
Oct 16, 2019·Journal of the American Chemical Society·Ling Fung CheungLai-Sheng Wang
Jun 18, 2019·The Journal of Physical Chemistry. a·Teng-Teng ChenLai-Sheng Wang
Mar 25, 2020·The Journal of Physical Chemistry. a·Ling Fung CheungLai-Sheng Wang
Apr 1, 2020·The Journal of Physical Chemistry. B·Guoxi RenXiaosong Liu
Jan 20, 2021·The Journal of Physical Chemistry. a·Jarrett L MasonCaroline Chick Jarrold
Jan 15, 2022·Chemical Society Reviews·Jorge BarrosoGabriel Merino

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