Size evolution relativistic DFT-QTAIM study on the gold cluster complexes Au-4-S-CnH2n-S %26apos;-Au %26apos;(4) (n=2-5)

作者：Rodriguez Juan I; Uribe Emilbus A; Baltazar Mendez Maria I; Autschbach Jochen; Castillo Alvarado F L; Gutierrez Gonzalez Israel

来源：Chemical Physics Letters, 2016, 660: 287-294.

DOI：10.1016/j.cplett.2016.08.038

• Gold nanoclusters
• Alkanedithiols
• DFT
• QTAIM
• Molecular nanowires
• Molecular electronics

We introduce relativistic density functional theory (DFT) calculations on the gold cluster complexes (cluster-molecule-cluster) Au-4-S-CnH2n-S'-Au'(4) (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).

• 出版日期2016-9-1