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Artificial neural network potential for gold clusters

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Chinese Physics B 2020年第11期29卷 86-91页

作者： Ling-Zhi Cao Peng-Ju Wang Lin-Wei Sai Jie Fu Xiang-Mei Duan School of Physical Science and Technology Ningbo UniversityNingbo 315211China Laboratory of Clean Energy Storage and Conversion Ningbo UniversityNingbo 315211China Key Laboratory of Materials Modification by Laser Ion and Electron BeamsMinistry of EducationDalian University of TechnologyDalian 116024China College of Science Hohai UniversityChangzhou 213022China

In cluster science, it is challenging to identify the ground state structures(GSS) of gold(Au) clusters. Among different search approaches, first-principles method based on density functional theory(DFT) is the most reliable one with high precision. However, as the cluster size increases, it requires more expensive computational cost and becomes *** this paper, we have developed an artificial neural network(ANN) potential for Au clusters, which is trained to the DFT binding energies and forces of 9000 Au N clusters(11 ≤ N ≤ 100). The root mean square errors of energy and force are 13.4 meV/atom and 0.4 eV/A, respectively. We demonstrate that the ANN potential has the capacity to differentiate the energy level of Au clusters and their isomers and highlight the need to further improve the accuracy. Given its excellent transferability, we emphasis that ANN potential is a promising tool to breakthrough computational bottleneck of DFT method and effectively accelerate the pre-screening of Au clusters’ GSS.

关键词： empirical potential artificial neural network gold cluster first-principles

Intercluster aurophilicity-driven aggregation lighting circularly polarized luminescence of chiral gold clusters

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Nano Research 2020年第12期13卷 3248-3252页

作者： Zhen Han Xueli Zhao Peng Peng Si Li Chong Zhang Man Cao Kai Li Zhao-Yang Wang&Shuang-Quan Zang Green Catalysis Center and College of ChemistryZhengzhou UniversityZhengzhou450001China

Herein,we prepared two novel pairs of enantiomeric gold cluster complexes,AU4PL4/Au4PD4 and(Au4L4)n/(Au4D4)n with atomic *** Au4PL4/Au4PD4,the discrete chiral Au4-based aggregation-induced emission(AIE)luminogens are separated by bulky *** corresponding aggregates are cyan-emitting with a photoluminescence quantum yield(PLQY)of 14.4%.Upon decreasing the size of the substituents,these chiral Au4 clusters are strung together by inter-cluster Au-Au interactions,which cause a low-energy green emission from the aggregated(Au4L4)n/(Au4D4)n with a much higher PLQY of 41.4%and more intense circularly polarised photoluminescence(CPL)with a dissymmetry factor|gPL|of 7.0×10^−***(Au4L4)n/(Au4D4)n,circularly polarised organic light-emitting diodes(CP-OLEDs)were for the first time fabricated with|gEL|=|gPL|.These findings signify that inter-cluster metallophilic interactions are a new and important type of driving force for AIE and crystallization-induced emission(CIE),suggesting great potential of CPL-active metal clusters in CP-OLEDs.

关键词： gold cluster atomic precision aggregation-induced emission intercluster aurophilicity circularly polarized luminescence

Ion-Pairing Chirality Transfer in Atropisomeric Biaryl-Centered gold clusters

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CCS Chemistry 2021年第1期3卷 555-565页

作者： Kui Xiao Yang Xue Biao Yang Liang Zhao Key Laboratory of Bioorganic Phosphorus Chemistry&Chemical Biology(Ministry of Education) Department of ChemistryTsinghua UniversityBeijing 100084

The stereocontrol of chiral metal clusters and nanoclusters has become a focus of interest in metal cluster chemistry due to their promising applications in asymmetric *** being a general chirality transfer strategy,the ion-pairing process is still ambiguous in the course of bestowing chirality to metal *** we construct a biaryl-centered axially chiral gold-cluster system to study an outside-in ion-pairing chirality transfer *** hexanuclear gold(I)clusters,centered by two types of biaryl ligands[(2-indolyl)aniline(L^(1))and biindole(L^(2))],were synthesized via in situ cyclization *** the crystalline state,the biaryl centers showed axial chirality in which the gold atoms were in an asymmetric *** solution,the chiral phosphates induced an outside-in chirality transfer by significant interactions with the periphery of the biaryl-centered gold ***,the chiral resolution of hexa-aurated biindoliums was accomplished via an efficient outside-in chirality transfer process relying on strong aurophilic interaction and extra peripheral *** study not only deepens the understanding of the outside-in ion-pairing chirality transfer process but also provides a new approach for fabricating desired chiral metal clusters by a combination of organometallic transformation and chirality transfer.

关键词： axial chirality biaryl ligand chirality transfer gold cluster ion-pairing

Halogen adsorbates on polymer-stabilized gold clusters: Mass spectrometric detection and effects on catalysis

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Chinese Journal of Catalysis 2016年第10期37卷 1656-1661页

作者： Ryo Ishida Setsuka Arii Wataru Kurashige Seiji Yamazoe Kiichirou Koyasu Yuichi Negishi Tatsuya Tsukuda 东京大学理学院化学系东京理科大学理学部应用化学系京都大学触媒.电池元素战略研究基地

The mass spectrometry of gold clusters stabilized by poly（N‐vinyl‐2‐pyrrolidone）（Au：PVP） re‐vealed the presence of Cl adsorbates derived from synthetic precursors, mainly on the Au34 and Au43 clusters. Changes in the amount of Cl adsorbates on the Au clusters did not affect the catalytic prop‐erties for the aerobic oxidation of benzyl alcohol, suggesting that the Cl atoms were only weakly bound to the Au clusters. In contrast, the replacement of Cl with Br on the Au34 and Au43 clusters significantly suppressed activity, without any influence on the electronic structure. This result indi‐cated that the Br atoms were strongly bound to the Au clusters and sterically blocked their active sites. The substantial reduction of the catalytic activity by the Br adsorbates suggested that the Au34 and Au43 clusters made a major contribution to the catalytic activity of the Au：PVP.

关键词： gold cluster Halogen adsorbates Aerobic alcohol oxidation Mass spectrometry

Kinetics-Controlled Formation of gold clusters Using a Quasi-Biological System

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Kinetics-Controlled Formation of Gold Clusters Using a Quasi...

Two Distinct Fluorescent Quantum clusters of gold Starting from Metallic Nanoparticles by pH-Dependent Ligand Etching

第六届全国化学生物学学术会议

作者： Ming-Xi Zhang,Ran Cui,Dai-Wen Pang~* Key Laboratory of Analytical Chemistry for Biology and Medicine(Ministry of Education),College of Chemistry and Molecular Sciences,State Key Laboratory of Virology,Wuhan University,Wuhan 430072,P. R.China.

The interdisciplinary subject between nanotechnology and bioscience has opened up a new scientific field in the past *** is well-known that nanotechnology greatly activates the development of *** the other hand,biolog... 详细信息

关键词： gold cluster biomimetic quasi-biological

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Nano Research 2008年第4期1卷 333-340页

作者： Madathumpady Abubaker Habeeb Muhammed Subramani Ramesh Sudarson Sekhar Sinha Samir Kumar Pal Thalappil Pradeep DST Unit on Nanoscience(DST UNS) Department of Chemistry and Sophisticated Analytical Instrument FacilityIndian Institute of Technology MadrasChennai 600036India Unit for Nanoscience and Technology Department of ChemicalBiological and Macromolecular SciencesSatyendra Nath Bose National Centre for Basic SciencesBlock JDSector IIISalt LakeKolkata 700098India

Two fl uorescent quantum clusters of gold,namely Au25 and Au8,have been synthesized from mercaptosuccinic acid-protected gold nanoparticles of 45 nm core diameter by etching with excess *** etching at pH~3 yielded Au_(25),that at pH 7-8 yielded Au_(8).This is the fi rst report of the synthesis of two quantum clusters starting from a single *** simple method makes it possible to synthesize well-defined clusters in gram *** these clusters are highly fl uorescent and are highly biocompatible due to their low metallic content,they can be used for diagnostic applications.

关键词： gold cluster glutathione pH ligand etching fl uorescence

Machine learning potential aided structure search for low-lying candidates of Au clusters

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Chinese Physics B 2022年第7期31卷 613-619页

作者： Tonghe Ying Jianbao Zhu Wenguang Zhu Department of Physics University of Science and Technology of Chinaand Key Laboratory of Strongly-Coupled Quantum Matter PhysicsChinese Academy of SciencesHefei 230026China International Center for Quantum Design of Functional Materials(ICQD) Hefei National Laboratory for Physical Sciences at the Microscaleand Synergetic Innovation Center of Quantum Information and Quantum PhysicsUniversity of Science and Technology of ChinaHefei 230026China

A machine learning(ML)potential for Au clusters is developed through training on a dataset including several different sized *** ML potential accurately covers the whole configuration space of Au clusters in a broad size range,thus expressing a good performance in search of their global minimum energy *** on our potential,the low-lying structures of 17 different sized Au clusters are identified,which shows that small sized Au clusters tend to form planar structures while large ones are more likely to be stereo,revealing the critical size for the two-dimensional(2D)to three-dimensional(3D)structural *** calculations demonstrate that ML is indeed powerful in describing the interaction of Au atoms and provides a new paradigm on accelerating the search of structures.

关键词： machine learning potential gold cluster first-principles calculation

Ligand effects on the structure and vibrational properties of the thiolated Au18 cluster

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Progress in Natural Science:Materials International 2016年第5期26卷 510-515页

作者： Alfredo Tlahuice-Flores CICFIM-Facultad de Ciencias Físico-Matemáticas Universidad Autónoma de Nuevo León

Most of the studies devoted to thiolated gold clusters suppose that their core and Au-S framework do not suffer from distortion independently of the protecting ligands（-SR） and it is assumed as correct to simplify the ligand as SCH3. In this work is delivered a systematic study of the structure and vibrational properties（IR and Raman）of the Au18（SR）14cluster. The pursued goal is to understand the dependency of the displayed vibrational properties of the thiolated Au18cluster with the ligands type. A set of six ligands was considered during calculations of the vibrational properties based on density functional theory（DFT） and in its dispersioncorrected approach（DFT-D）.

关键词： gold cluster Ligand effects Structure Vibration Au18(SR)14 Density functional theory

Geometrical,energetic and electronic properties of Au_n-(C_3H_6O)_m complexes(n = 3,5,m≤n):A density functional theory study

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Chinese Physics B 2010年第8期19卷 364-373页

作者：李迎春杨传路孙美玉李晓霞安义鹏王美山 School of Physics Ludong University

The interactions of acetone molecules with clusters of Au3 and Au5 are investigated by using a density functional theory （DFT） within a generalized gradient approximation （GGA）. The geometries, adsorption energies and deformation electron density distributions are used to analyse these interactions. The present calculations show that more than one acetone molecules can be adsorbed onto small gold clusters, and this adsorption is different from that of single molecule absorption. The coordination number of the adsorption site on the gold cluster is the dominant factor responsible for the strength of the interactions. The effects of the Au O bond lengths in the complexes on adsorption energies between Au clusters and acetone molecules are also examined.

关键词： acetone molecule gold cluster complex adsorption