Super-alkalis as building blocks of one-dimensional hierarchical electrides

Fang, Hong; Zhou, Jian; Jena, Puru

doi:10.1039/c8nr07609j

Title: Super-alkalis as building blocks of one-dimensional hierarchical electrides

Journal Article · Mon Nov 26 00:00:00 EST 2018 · Nanoscale

DOI:https://doi.org/10.1039/c8nr07609j· OSTI ID:1543814

^[1]; Zhou, Jian ^[2]; Jena, Puru ^[1]

Virginia Commonwealth Univ., Richmond, VA (United States)
Xi'an Jiaotong Univ. (China)

Electrides are ionic compounds where localized electrons act as anions. Because of their exotic properties in optoelectronics and catalysis, electrides have attracted considerable interest in recent years and many electrides, with anionic electrons distributed in zero-, one-, two- and three-dimensions, have been studied. In this paper, using first-principles calculations, we report a different class of inorganic electrides where Li₃O super-alkali clusters form the building blocks of one-dimensional hierarchical structures, characterized by the presence of localized electrons with high charge density along a one-dimensional chain. We further show that the stability of this electride can be improved by embedding it inside a BN nanotube (BNNT). In addition, Li₃O@BNNT exhibits powerful reducing ability as well as anti-ferromagnetism, highlighting the importance of nano-assembly in the development of new stable electrides with novel properties.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States); Virginia Commonwealth Univ., Richmond, VA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division

Grant/Contract Number:: AC02-05CH11231; FG02-96ER45579

OSTI ID:: 1543814

Alternate ID(s):: OSTI ID: 1484055

Journal Information:: Nanoscale, Vol. 10, Issue 48; ISSN 2040-3364

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 12 works

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