화학공학소재연구정보센터
Chemical Physics Letters, Vol.699, 85-87, 2018
Tug-of-war between classical and multicenter bonds in H-(Be)(n)-H species
Quantum chemical calculations were performed for beryllium homocatenated compounds [H-(Be)(n)-H]. Global minimum structures were found using machine searches (Coalescence Kick method) with density functional theory. Chemical bonding analysis was performed with the Adaptive Natural Density Partitioning method. It was found that H-(Be)(2)-H and H-(Be)(3)-H clusters are linear with classical twocenter two-electron bonds, while for n > 3, three-dimensional structures are more stable with multicenter bonding. Thus, at n = 4, multicenter bonding wins the tug-of-war vs. the classical bonding. (C) 2018 Elsevier B.V. All rights reserved.