title: On the structure of the thiolated Au6Ag7 cluster.
abstract: The structure of the recently synthesized mercaptosuccinic acid-protected Au6Ag7(SR)10 cluster has been elucidated by a DFT approach, following an isoelectronic substitution of seven Au atoms by Ag atoms on the [Au13(SR)10](+) cluster. After a systematic search for the lowest-energy isomers, it is demonstrated that its structure comprises one octahedral-like Ag6 core covered by two monoatomic dimer motifs and one Au2Ag1(SR)4 staple-like motif. This result confirms that Ag atoms prefer the inner (core) positions while Au atoms are located on surface staple-like motifs.
authors: CICFIM-Facultad de Ciencias Físico-Matemáticas, Universidad Autónoma de Nuevo León, San Nicolás de los Garza, NL 66450, Mèxico. tlahuicef@gmail.com.
authors: Alfredo
authors: A
authors: Tlahuice-Flores