| Ag60纳米颗粒[{Cl@Ag12}@Ag48(dppm)12]的结构(其中dppm=双(二苯基膦基)甲烷 |
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| 引用本文： | Athanasios Zavras,Antonija Mravak,Margarita Bu?an?i?,Jonathan M. White,Vlasta Bona?i?-Koutecky,Richard A. J. O''Hair.Ag60纳米颗粒[{Cl@Ag12}@Ag48(dppm)12]的结构(其中dppm=双(二苯基膦基)甲烷[J].化学物理学报,2019,32(2):182-186. |
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| 作者姓名： | Athanasios Zavras Antonija Mravak Margarita Bu?an?i? Jonathan M. White Vlasta Bona?i?-Koutecky Richard A. J. O'Hair |
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| 作者单位： | 澳大利亚墨尔本大学，墨尔本 3010,克罗地亚斯普利特大学，斯普利特 21000,克罗地亚斯普利特大学，斯普利特 21000,澳大利亚墨尔本大学，墨尔本 3010,克罗地亚斯普利特大学，斯普利特 21000；德国柏林洪堡大学化学系，柏林 12489,澳大利亚墨尔本大学，墨尔本 3010 |
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| 基金项目： | R. A. J. O''Hair acknowledges funding from the Australian Research Council (No.DP150101388 and No.DP180101187). This research was partially sup-ported by the project STIM-REI, Contract Number: KK.01.1.1.01.0003, funded by the European Union through the European Regional Development Fund{the Operational Programme Competitiveness and Cohesion2014-2020 (KK.01.1.1.01). Vlasta Bona?i?-Koutecky, Margarita Bu?an?i?, and Antonija Mravak acknowledge computational facilities of the supercomputer “Bura” atthe University of Rijeka and SRCE at University of Za-greb as well as Prof. Miroslav Radman at MedILS and Split-Dalmatia County for support. |
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| 摘 要： | 本文合成一种新的双膦连接Ag60纳米团簇{Cl@Ag12}@Ag48(dppm)12]，并通过X射线晶体学进行表征. 二十面体的银处于核心位置，里面是中心氯化物组成，外面有48 个银原子/离子的包裹，顶端是12个双(二苯基膦基)甲烷(dppm)配体. 同时利用密度泛函理论对阳离子{Cl@Ag12}@Ag48(dppm)12]+进行计算，以确定该结构是否对应于核心数n=58的超原子. DFT计算的优化结构与X射线一致，但是HOMO-LUMO的能差并不能保证其超级稳定性.
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| 关 键 词： | 纳米粒子，密度泛函理论，X射线晶体学 |
| 收稿时间： | 2018/12/21 0:00:00 |
Structure of the Ligated Ag60 Nanoparticle [{Cl@Ag12}@Ag48(dppm)12] (where dppm=bis(diphenylphosphino)methane) |
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| Athanasios Zavras,Antonija Mravak,Margarita Bu?an?i?,Jonathan M. White,Vlasta Bona?i?-Koutecky and Richard A. J. O''Hair.Structure of the Ligated Ag60 Nanoparticle [{Cl@Ag12}@Ag48(dppm)12] (where dppm=bis(diphenylphosphino)methane)[J].Chinese Journal of Chemical Physics,2019,32(2):182-186. |
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| Authors: | Athanasios Zavras Antonija Mravak Margarita Bu?an?i? Jonathan M White Vlasta Bona?i?-Koutecky and Richard A J O'Hair |
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| Abstract: | A novel bisphosphine ligated Ag60 nanocluster, {Cl@Ag12}@Ag48(dppm)12], has been dis-covered and characterized by X-ray crystallography. It consists of a central chloride located inside an icosahedral silver core layer, which is further encased by a second shell of 48 silver atoms/ions, which are capped with 12 bis(diphenylphosphino)methane (dppm) ligands. Due to lack of sufficient material the cluster could not be further characterized by other methods. DFT calculations were carried out on the cation {Cl@Ag12}@Ag48(dppm)12]+ to determine if it corresponds to a superatom with a core count of n=58. The DFT optimized structure is in agreement with X-ray ndings, but the low value of the HOMO-LUMO gap does not support superatom stability. |
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| Keywords: | Nanoparticle DFT calculations X-ray crystallography |
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