Size evolution relativistic DFT-QTAIM study on the gold cluster complexes Au4-S-CnH2n-S'-Au4' (n=2-5)
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2016-09-01
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Abstract
We 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).
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