title: New insight into the structure of thiolated gold clusters: a structural prediction of the Au187(SR)68 cluster.
abstract: The structure of the thiolated Au187 cluster has been elucidated by density functional theory calculations. The structural model comprises a Marks-decahedral Au153 core protected with 34 monomer motifs. The predicted structure accomplished in this study is in good agreement with the experimental X-ray diffraction pattern. It is noteworthy that the used methodology represents an advance in the prediction of the molecular structure of thiolated gold clusters constituted by hundreds of gold atoms.
authors: CICFIM-Facultad de Ciencias Físico-Matemáticas, Universidad Autónoma de Nuevo León, San Nicolás de los Garza, NL 66450, Mexico. tlahuicef@gmail.com.
authors: A
authors: A
authors: Tlahuice-Flores