当前位置: X-MOL 学术J. Phys. Chem. A › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Experimental and Computational Studies of the Structure of CdSe Magic-Size Clusters.
The Journal of Physical Chemistry A ( IF 2.9 ) Pub Date : 2020-04-21 , DOI: 10.1021/acs.jpca.0c00782
Igor Dmitruk 1, 2 , Rodion V Belosludov 1 , Andriy Dmytruk 3, 4 , Yasuto Noda 5, 6 , Yuri Barnakov 3, 7 , Yeon-Su Park 3, 8 , Atsuo Kasuya 3, 9
Affiliation  

Experimental and computational studies of resonant Raman spectra of truly monosized (CdSe)33 and (CdSe)34 nanoclusters have been performed. First-principles calculations of vibrations are performed to account for the peculiarity of the spectrum and resonant Raman selection rules. The calculation method is based on the analysis of the spatial distribution of the electron density in the ground and excited states and the corresponding displacement of atoms after the electronic transition. The calculated vibrational density of states and resonant Raman spectra of CdSe nanoclusters in a core-cage arrangement are distinctively different from those of small nanocrystals in the bulk fragment model and reasonably agree with the experimentally observed spectral features. The agreement can be considered as experimental evidence for the shell structure of "magic" CdSe nanoclusters. The resonant conditions for the Raman measurements and two different kinds of samples stabilized with decylamine in toluene and with cysteine in water ensure the reliability of our measurements and the minor influence of the stabilizer.

中文翻译:

CdSe魔幻尺寸簇的结构的实验和计算研究。

已经进行了真正均匀的(CdSe)33和(CdSe)34纳米团簇的共振拉曼光谱的实验和计算研究。进行振动的第一性原理计算以考虑频谱的特殊性和共振拉曼选择规则。该计算方法基于对基态和激发态中电子密度的空间分布以及电子跃迁后原子的相应位移的分析。核-笼式排列的CdSe纳米团簇的态振动密度和共振拉曼光谱的计算结果与本体碎片模型中的小纳米晶体明显不同,并且与实验观察到的光谱特征合理地吻合。该协议可视为“神奇” CdSe纳米团簇壳结构的实验证据。拉曼测量的共振条件以及用甲苯中的癸胺和水中的半胱氨酸稳定的两种不同样品的共振条件,确保了我们测量的可靠性和稳定剂的微小影响。
更新日期:2020-04-24
down
wechat
bug