Rodríguez, Juan I.Uribe, Emilbus A.Baltazar-Méndez, María I.Autschbach, JochenCastillo-Alvarado, F.L.Gutiérrez-González, Israel2019-12-172019-12-172016-09-01http://hdl.handle.net/11634/20415We introduce relativistic density functional theory (DFT) calculations on the gold cluster complexes (cluster-molecule-cluster) Au4-S-CnH2n-S'-Au4' (n=2-5). The structural, electronic and relativistic (ZORA) Bader's quantum theory of atoms in molecules (QTAIM) properties of the two lowest-energy complex isomers were computed as a function of the alkanedithiol size (n). The lowest-energy isomer is a triplet spin state independently of the complex size. According to QTAIM, the Au-Au and S-Au bonds are classified as closed shell (non-covalent) type. The HOMO-LUMO gap of the cluster complexes shows a zigzag behavior typical of gold nanoclusters with respect to the size of the alkanedithiol chain (n).application/pdfAtribución-NoComercial-CompartirIgual 2.5 Colombiahttp://creativecommons.org/licenses/by-nc-sa/2.5/co/Density Functional TheoryGold clusterSize evolutionhttps://doi.org/10.1016/j.cplett.2016.08.038Generación de Nuevo Conocimiento: Artículos publicados en revistas especializadas - Electrónicos