Structure Prediction of Au<sub>44</sub>(SR)<sub>28</sub>: A Chiral Superatom Cluster

Pei, Yong; Lin, Sisi; Su, Jingcang; Liu, Chunyan

doi:10.1021/ja409788k

Cited by 92 publications

(114 citation statements)

References 50 publications

Supporting

Mentioning

108

Contrasting

Order By: Relevance

“…The structures of atomically precise and highly fluorescent Au NCs have been extensively studied and various structures have been predicted corresponding to different number of atoms . It is accepted that the high stability of Au NCs is relevant to the electronic number fulfilling both the closed electron shell rule and geometric factors.…”

Section: Au Ncs: the Present Fundamental Understandingmentioning

confidence: 99%

Fluorescent Metallic Nanoclusters: Electron Dynamics, Structure, and Applications

Wen

Toh

et al. 2014

Part. Part. Syst. Charact.

View full text Add to dashboard Cite

Atomically precise Au nanoclusters (NCs) have emerged as fascinating fluorescent nanomaterials and attracted considerable research interest in both fundamental research and practical applications. Due to enhanced quantum confinement, they possess extraordinary optical, electronic, and magnetic properties and therefore are very promising for a wide range of applications, including biosensing, bioimaging, catalysis, photonics, and molecular electronics. Remarkable progress has been reported for the fundamental understanding, synthesis techniques, and applications. In this review, the updated advances are summarized in Au NCs, including synthesis techniques, optical properties, and applications. In particular, we focus on the optical properties and electron dynamic processes. In addition, the progress in other noble metallic NCs is included in this Review, such as Ag, Cu, Pt, and alloy, which have attracted much research interest recently. Finally, an outlook is presented for such fascinating nanomaterials in both aspects of future fundamental research and potential applications.

show abstract

Section: Au Ncs: the Present Fundamental Understandingmentioning

confidence: 99%

Fluorescent Metallic Nanoclusters: Electron Dynamics, Structure, and Applications

Wen

Toh

et al. 2014

Part. Part. Syst. Charact.

View full text Add to dashboard Cite

show abstract

“…have been successfully characterized experimentally. Besides the experimental crystallization, the structures of RS-AuNPs such as Au 20 (SR) 16 , 23 Au 24 (SR) 20 , 24 Au 38 (SR) 24 , 25 Au 44 (SR) 28 , 26 Au 68 (SR) 32 , 27 Au 144 (SR) 60 , 28 and etc. have been predicted theoretically.…”

Section: ■ Introductionmentioning

confidence: 99%

Unraveling the Atomic Structures of the Au₆₈(SR)₃₄ Nanoparticles

Gao

2015

J. Phys. Chem. C

View full text Add to dashboard Cite

The atomic structure prediction of thiolate-protected gold nanoparticle (RS-AuNP) Au 68 (SH) 34 is performed based on the "divide and protect" concept and experimental studies on 14 kDa RS-AuNPs. Four low-lying energy isomers, Iso1− Iso4, were identified by the density-functional theory. Our results indicate the most stable structure Iso2 adopts the C 2v Au 50 core with Marks-decahedral (m-Dh) Au 18 inner core. The calculated HOMO−LUMO gap is 0.74 eV, which is very close to that of Au 67 (SR) 35 2− . Further analysis suggests the 14 kDa RS-AuNPs might be not only the turn point between the fused core structure and the compact core structure but also the turn point between the one-shell inner core structure and the multishell inner core structure. The threshold number of Au atoms in bulk-like RS-AuNPs is evaluated as ∼263 based on the linear fitting of the HOMO−LUMO gaps of various RS-AuNPs including Au 68 (SR) 34 . The research on the medium-sized Au 68 (SR) 34 establishes a bridge between smaller and larger RS-AuNPs, which is beneficial for us to better understand the structures of the RS-AuNPs.

show abstract

“…14-21 Later, structures of a thiolate-protected gold clusters were predicted chiral via density functional theory calculations. [22][23][24][25][26][27][28] Potential applications of the chiral gold clusters in enantioselective and catalytic reactivity were also discussed therein. A recent study by Elgavi et al demonstrated that chirality could exist in copper nanoalloy clusters.…”

Section: Introductionmentioning

confidence: 99%

First-Principles Investigations of Chirality in Trimetallic Alloy Clusters: AlMnAu_n (n = 1–7)

Zhang

et al. 2015

J. Phys. Chem. A

View full text Add to dashboard Cite

Chirality, also called handedness, plays a crucial role in function ranging from biological self-assembly schemes, organic polymer functionalities, to optical material designs. In this Article, we demonstrated a first-principles investigation of chirality in magnetic AlMnAun(0/+1/-1) (n = 1-7) clusters. Optimized structures of the AlMnAun clusters exhibit configurational combinations between AlAun+1 and MnAun+1 clusters, indicating a subtle but equal competition between Au-Al and Au-Mn interactions in the alloy clusters. High magnetic moments are equal to or greater than 4μB in AlMnAun clusters due to the presence of the Mn dopant. Chirality turns up with the forms of right-handed and left-handed in stable AlMnAu5, AlMnAu6, and AlMnAu7 clusters. As a result, reflection symmetries are found in vibrational Raman and circular dichroism spectra of these chiral pairs. The present study shows that chiral magnetic clusters can be composed by doping two heteroatoms with one intrinsic magnetic dopant into small gold clusters.

show abstract

Structure Prediction of Au₄₄(SR)₂₈: A Chiral Superatom Cluster

Cited by 92 publications

References 50 publications

Fluorescent Metallic Nanoclusters: Electron Dynamics, Structure, and Applications

Fluorescent Metallic Nanoclusters: Electron Dynamics, Structure, and Applications

Unraveling the Atomic Structures of the Au₆₈(SR)₃₄ Nanoparticles

First-Principles Investigations of Chirality in Trimetallic Alloy Clusters: AlMnAu_n (n = 1–7)

Contact Info

Product

Resources

About

Structure Prediction of Au44(SR)28: A Chiral Superatom Cluster

Cited by 92 publications

References 50 publications

Fluorescent Metallic Nanoclusters: Electron Dynamics, Structure, and Applications

Fluorescent Metallic Nanoclusters: Electron Dynamics, Structure, and Applications

Unraveling the Atomic Structures of the Au68(SR)34 Nanoparticles

First-Principles Investigations of Chirality in Trimetallic Alloy Clusters: AlMnAun (n = 1–7)

Contact Info

Product

Resources

About

Structure Prediction of Au₄₄(SR)₂₈: A Chiral Superatom Cluster

Unraveling the Atomic Structures of the Au₆₈(SR)₃₄ Nanoparticles

First-Principles Investigations of Chirality in Trimetallic Alloy Clusters: AlMnAu_n (n = 1–7)