Abstract
The applicability of the relativistic density functional theory (RDFT) with conventional generalized gradient and hybrid exchange-correlation functionals to the description of the interactions of element 112 (Cn) and its lighter homolog Hg with a gold surface is assessed. The comparison of Cn-Au (Hg-Au) bond properties for two simple models of adsorption complexes on Au(111) surface obtained by RDFT and accurate many-body calculations indicates a strong underestimation of binding energies by conventional RDFT schemes. This effect provides a possible explanation of the discrepancies between the RDFT-based theoretical and experimental data concerning the thermochromatographic registration of the alpha-decay chain element 114-->Cn.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
