Ab initio theory of noble gas atoms in bcc transition metals
Author:
Affiliation:
1. Fuels Modeling and Simulation
2. Idaho National Laboratory
3. Idaho Falls
4. USA
5. Advanced Characterization Department
Abstract
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).
Funder
Basic Energy Sciences
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2018/CP/C8CP01817K
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