Ab initio theory of noble gas atoms in bcc transition metals

Jiang, Chao; Zhang, Yongfeng; Gao, Yipeng; Gan, Jian

doi:10.1039/C8CP01817K

Title: Ab initio theory of noble gas atoms in bcc transition metals

Journal Article · Tue Jun 05 00:00:00 EDT 2018 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/C8CP01817K· OSTI ID:1631715

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Idaho National Lab. (INL), Idaho Falls, ID (United States)

Systematic ab initio calculations based on density functional theory have been performed to gain fundamental understanding of the interactions between noble gas atoms (He, Ne, Ar and Kr) and bcc transition metals in groups 5B (V, Nb and Ta), 6B (Cr, Mo and W) and 8B (Fe).

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Research Organization:: Idaho National Laboratory (INL), Idaho Falls, ID (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC07-05ID14517; FWP #C000-14-003

OSTI ID:: 1631715

Alternate ID(s):: OSTI ID: 1454638

Report Number(s):: INL/JOU-18-44577-Rev000; PPCPFQ; TRN: US2201017

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Vol. 20, Issue 25; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 8 works

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Title: Ab initio theory of noble gas atoms in bcc transition metals

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