Structure and bonding in coinage metal halide clusters M _nX _n, M = Cu, Ag, Au; X = Br, I; N = 1-6

Rabilloud F.

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Structure and bonding in coinage metal halide clusters M _nX _n, M = Cu, Ag, Au; X = Br, I; N = 1-6

机译：造币金属卤化物簇M _nX _n的结构和键合，M = Cu，Ag，Au; X = Br，I; N = 1-6

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Ab initio calculations in the framework of density functional theory (DFT) were performed to study the lowest-energy isomers of noble metal halide clusters M _nBr _n and M _nI _n, for M = Cu, Ag, or Au and n = 1-6. For all species, the most stable structures were found to be cyclic arrangements. Calculated bond lengths and infrared frequencies were compared with the available experimental data. The nature of the ionocovalent bonding was characterized. The stability and fragmentation were also investigated. The present work confirms previous observations on the particular stability of the trimer.

机译：在密度泛函理论（DFT）的框架内进行了从头算计算，以研究贵金属卤化物簇M _nBr _n和M _nI _n的最低能量异构体，其中M = Cu，Ag或Au且n = 1-6 。对于所有物种，发现最稳定的结构是循环排列。将计算出的键长和红外频率与可用的实验数据进行比较。表征了离子共价键的性质。还研究了稳定性和片段化。本工作证实了对三聚体特殊稳定性的先前观察。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2012年第13期|共7页
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Rabilloud F.;
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1. Structure and bonding in coinage metal halide clusters M _nX _n, M = Cu, Ag, Au; X = Br, I; N = 1-6 [J] . Rabilloud F. The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2012,第13期

机译：造币金属卤化物簇M _nX _n的结构和键合，M = Cu，Ag，Au; X = Br，I; N = 1-6
2. [M16Ni24(CO)(40)](4-): Coinage Metal Tetrahedral Superatoms as Useful Building Blocks Related to Pyramidal Au-20 Clusters (M = Cu, Ag, Au). Electronic and Bonding Properties from Relativistic DFT Calculations [J] . Gam Franck, Arratia-Perez Ramiro, Kahlal Samia, The journal of physical chemistry, C. Nanomaterials and interfaces . 2018,第8期

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5. Ab initio studies on the solvation, electronic structures and intracluster reactions in M(+)L(n), with M(+)=magnesium and calcium singly-charged ions, L=water, methanol, ammonia, and n=1-6, and the elimination of a hydrogen atom in H atom in hydrated sodium clusters [D] . Chan, Ka Wai 2008

机译：从头开始研究M（+）L（n）中的溶剂化，电子结构和簇内反应，其中M（+）=镁和钙的单电荷离子，L =水，甲醇，氨和n = 1-6以及消除水合钠簇中H原子中的氢原子
6. N-Heterocyclic carbenes on close-packed coinage metal surfaces: bis-carbene metal adatom bonding scheme of monolayer films on Au Ag and Cu [O] . Li Jiang, Bodong Zhang, Guillaume Médard, 2017

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7. M16Ni24(CO)404–: Coinage Metal Tetrahedral Superatoms as Useful Building Blocks Related to Pyramidal Au20 Clusters (M = Cu, Ag, Au). Electronic and Bonding Properties from Relativistic DFT Calculations [O] . Franck Gam, Ramiro Arratia-Pérez, Samia Kahlal, 2018

机译：M16NI24（CO）40 4-：凝固金属四面体超离子，作为与金字塔AU20簇相关的有用的构建块（M = Cu，Ag，Au）。来自相对论DFT计算的电子和粘合性能
8. Cluster Complex Metathesis. Synthesis, Structures, and Dynamic Behaviour of Bi- and Tri-Metallic Hexanuclear Cluster Complexes (MM'Ru4(millimicron3-H)2(CO)12(PPh3)2) (M ==M' == CU, Ag, or Au;M == CU, M' == Ag or Au; M == Ag, M' == [R] . Freeman, M. J., Green, M., Orphen, A. G., 1983

机译：簇复杂复分解。双金属和三金属六核簇合物（mm'Ru4（millimicron3-H）2（CO）12（pph3）2）（m == m'== CU，ag或au）的合成，结构和动态行为; m == CU，m'== ag或au; m == ag，m'==

Structure and bonding in coinage metal halide clusters M _nX _n, M = Cu, Ag, Au; X = Br, I; N = 1-6

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