Co-synthesis of atomically precise nickel nanoclusters and the pseudo-optical gap of Ni4(SR)8†,Dalton Transactions

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Co-synthesis of atomically precise nickel nanoclusters and the pseudo-optical gap of Ni4(SR)8†
Dalton Transactions ( IF 3.5 ) Pub Date : 2018-07-17 00:00:00 , DOI: 10.1039/c8dt02059k
Yanze Pan _{1,

2,

3,

4,

5} , Jishi Chen _{1,

2,

3,

4,

5} , Shida Gong _{1,

2,

3,

4,

5} , Zonghua Wang _{1,

2,

3,

4,

5}

Affiliation

Three sizes of atomically precise tiara-like structural Ni_n(SR)_2n (n = 4, 5 and 6) are co-synthesized by a one-pot method and isolated using thin layer chromatography. The molecular formulas of Ni₅(SR)₁₀ and Ni₆(SR)₁₂ are determined using matrix-assisted laser desorption ionization mass spectrometry, and the tiara-like structures of Ni₄(SR)₈ and Ni₆(SR)₁₂ are proved using single-crystal X-ray crystallography. Nuclear magnetic resonance shows that Ni₅(SR)₁₀ has a similar tiara-like structure too. The electrochemical gap enlarges with the increase of the cluster size, which agrees with the calculated HOMO–LUMO gap and optical gap by TD-DFT, but the experimental optical gap is G_O(Ni₄(SR)₈) > G_O(Ni₆(SR)₁₂) > G_O(Ni₅(SR)₁₀) due to Ni₄(SR)₈ owning a pseudo-optical gap at 2.0 eV.

中文翻译：

原子精确的镍纳米团簇的共合成和Ni ₄（SR）₈†的拟光学间隙

通过一锅法共合成三种尺寸的原子精确的头饰状结构Ni _n（SR）_{2 n}（n = 4、5和6），并使用薄层色谱法进行分离。Ni的分子式₅（SR）₁₀和Ni ₆（SR）₁₂使用基质辅助激光解吸电离质谱分析法确定，并且头饰等镍的结构₄（SR）₈和Ni ₆（SR）₁₂是用单晶X射线晶体学证明。核磁共振表明Ni ₅（SR）₁₀也有类似的头饰结构。电化学间隙随着团簇尺寸的增加而增大，这与通过TD-DFT计算得到的HOMO-LUMO间隙和光学间隙一致，但实验光学间隙为G _O（Ni ₄（SR）₈）> G _O（Ni ₆（SR）₁₂）> G _O（Ni ₅（SR）₁₀），因为Ni ₄（SR）₈在2.0 eV处具有伪光学间隙。

更新日期：2018-07-17

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