화학공학소재연구정보센터
Chemical Physics Letters, Vol.508, No.4-6, 329-331, 2011
Ab initio study of element 113-gold interactions
A comparative study of the interactions of element 113 and its lighter homologue Tl with gold is presented. The analysis is based on electronic structure calculations on small E113Au(n) (TlAun) complexes combining highly accurate ab initio electron correlation treatment and the estimation of magnetic effects at the two-component relativistic density functional theory level. Implications for the modeling of the adsorption of E113 on gold surface are discussed. (C) 2011 Elsevier B.V. All rights reserved.