title: Total Structure Determination of Au21(S-Adm)15 and Geometrical/Electronic Structure Evolution of Thiolated Gold Nanoclusters.
abstract: The larger size gold nanoparticles typically adopt a face-centered cubic (fcc) atomic packing, while in the ultrasmall nanoclusters the packing styles of Au atoms are diverse, including fcc, hexagonal close packing (hcp), and body-centered cubic (bcc), depending on the ligand protection. The possible conversion between these packing structures is largely unknown. Herein, we report the growth of a new Au21(S-Adm)15 nanocluster (S-Adm = adamantanethiolate) from Au18(SR)14 (SR = cyclohexylthiol), with the total structure determined by X-ray crystallography. It is discovered that the hcp Au9-core in Au18(SR)14 is transformed to a fcc Au10-core in Au21(S-Adm)15. Combining with density functional theory (DFT) calculations, we provide critical information about the growth mechanism (geometrical and electronic structure) and the origin of fcc-structure formation for the thiolate-protected gold nanoclusters.
authors.affiliation: Department of Chemistry and Center for Atomic Engineering of Advanced Materials, Anhui University , Hefei, Anhui 230601, People's Republic of China.
authors.forename: Shuang
authors.initials: S
authors.lastname: Chen
authors.affiliation: Department of Chemistry, Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of Education, Xiangtan University , Xiangtan, Hunan 411105, People's Republic of China.
authors.forename: Lin
authors.initials: L
authors.lastname: Xiong
authors.affiliation: Department of Chemistry and Center for Atomic Engineering of Advanced Materials, Anhui University , Hefei, Anhui 230601, People's Republic of China.
authors.forename: Shuxin
authors.initials: S
authors.lastname: Wang
authors.affiliation: Department of Chemistry, Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of Education, Xiangtan University , Xiangtan, Hunan 411105, People's Republic of China.
authors.forename: Zhongyun
authors.initials: Z
authors.lastname: Ma
authors.affiliation: Department of Chemistry and Center for Atomic Engineering of Advanced Materials, Anhui University , Hefei, Anhui 230601, People's Republic of China.
authors.forename: Shan
authors.initials: S
authors.lastname: Jin
authors.affiliation: Department of Chemistry and Center for Atomic Engineering of Advanced Materials, Anhui University , Hefei, Anhui 230601, People's Republic of China.
authors.forename: Hongting
authors.initials: H
authors.lastname: Sheng
authors.affiliation: Department of Chemistry, Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of Education, Xiangtan University , Xiangtan, Hunan 411105, People's Republic of China.
authors.forename: Yong
authors.initials: Y
authors.lastname: Pei
authors.affiliation: Department of Chemistry and Center for Atomic Engineering of Advanced Materials, Anhui University , Hefei, Anhui 230601, People's Republic of China.
authors.forename: Manzhou
authors.initials: M
authors.lastname: Zhu