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This content will become publicly available on February 5, 2019

Title: Ultrastable actinide endohedral borospherenes

Since the discovery of the first all-boron fullerenes B 40 -/0, metal-doped borospherenes have received extensive attention. So far, in spite of theoretical efforts on metalloborospherenes, the feasibility of actinide analogues remains minimally explored. Here we report a series of actinide borospherenes AnB n(An=U, Th; n=36, 38, 40) from extensive first-principles theory calculations. All the AnB n complexes are found to possess endohedral structures (An@B n) as the global minima. In particular, U@B 36 (C 2h, 3A g) and Th@B 38 (C 2h, 3B u) exhibit nearly ideal endohedral borospherene structures. The C 2h U@B 36 and Th@B 38 complexes are predicted to be highly robust both thermodynamically and dynamically. In addition to the actinide size match to the cage, the covalent character of the metal-cage bonding in U@B 36 and Th@B 38 affords further stabilization. Bonding analysis indicates that the C 2h Th@B 38 exhibits 3D aromaticity with σ plus π double delocalization bonding. IN conclusion, the results demonstrate that doping with appropriate actinide atoms is promising to stabilize diverse borospherenes, and may provide routes for borospherene modification and functionalization.
Authors:
 [1] ;  [2] ;  [2] ; ORCiD logo [2] ;  [3] ;  [4] ; ORCiD logo [2]
  1. Chinese Academy of Sciences (CAS), Beijing (China). Lab. of Nuclear Energy Chemistry and Key Lab. for Biomedical Effects of Nanomaterials and Nanosafety Inst. of High Energy Physics
  2. Chinese Academy of Sciences (CAS), Beijing (China). Lab. of Nuclear Energy Chemistry and Key Lab. for Biomedical Effects of Nanomaterials and Nanosafety Inst. of High Energy Physics
  3. Chinese Academy of Sciences (CAS), Beijing (China). Lab. of Nuclear Energy Chemistry and Key Lab. for Biomedical Effects of Nanomaterials and Nanosafety Inst. of High Energy Physics; Soochow Univ., Suzhou (China). School for Radiological and interdisciplinary Sciences (RAD-X) and Collaborative Innovation Center of Radiation Medicine of Jiangsu Higher Education Inst.
  4. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Division
Publication Date:
Grant/Contract Number:
AC02-05CH11231
Type:
Accepted Manuscript
Journal Name:
ChemComm
Additional Journal Information:
Journal Volume: 54; Journal Issue: 18; Journal ID: ISSN 1359-7345
Publisher:
Royal Society of Chemistry
Research Org:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; actinides; aromaticity; borospherenes; Density functional calculations; metalloborospherenes
OSTI Identifier:
1461131