title: Theoretical Predictions of a New ∼14 kDa Core-Mass Thiolate-Protected Gold Nanoparticle: Au68(SR)36.
abstract: As an important intermediate link between the smaller and larger size thiolate-protected gold nanoparticles (RS-AuNPs), the molecular formula and atomic structure of the ∼14 kDa core-mass RS-AuNP species (containing around 70 core gold atoms) have not been determined unambiguously. In this work, we theoretically predict an unprecedented ∼14 kDa core-mass AuNP species, denoted as Au68(SR)36, which is composed a symmetric, face-centered-cubic (fcc) 68-gold atom framework. The fcc gold kernel in the Au68(SR)36is made of eight 13-atom Au-cubotahedrons sharing 12 square faces, showing a standard 2 × 2 × 2 magic cube formula. The Au68(SR)36is thought to be a key intermediate NP bridging the evolution of Au44(SR)28and Au92(SR)44. The DFT calculations indicate the Au68(SR)36has a sizable HOMO-LUMO gap of 0.98 eV and relative high thermodynamic stability. The fcc 68-atom gold framework in the Au68(SR)36also presents a new candidate to address the atomic structure of recently reported water-soluble mercaptobenzoic acid protected Au68NPs.
authors.affiliation: Department of Chemistry, Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of Education, Xiangtan University , Xiangtan, Hunan Province 411105, China.
authors.forename: Pu
authors.initials: P
authors.lastname: Wang
authors.affiliation: Department of Chemistry, Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of Education, Xiangtan University , Xiangtan, Hunan Province 411105, China.
authors.forename: Xiangxiang
authors.initials: X
authors.lastname: Sun
authors.affiliation: Department of Chemistry, Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of Education, Xiangtan University , Xiangtan, Hunan Province 411105, China.
authors.forename: Xia
authors.initials: X
authors.lastname: Liu
authors.affiliation: Department of Chemistry, Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of Education, Xiangtan University , Xiangtan, Hunan Province 411105, China.
authors.forename: Lin
authors.initials: L
authors.lastname: Xiong
authors.affiliation: Department of Chemistry, Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of Education, Xiangtan University , Xiangtan, Hunan Province 411105, China.
authors.forename: Zhongyun
authors.identifier: http://orcid.org/0000-0002-8727-8608
authors.initials: Z
authors.lastname: Ma
authors.affiliation: Department of Chemistry, Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of Education, Xiangtan University , Xiangtan, Hunan Province 411105, China.
authors.forename: Yong
authors.identifier: http://orcid.org/0000-0003-0585-2045
authors.initials: Y
authors.lastname: Pei