Bright luminescence from silane substituted and bridged silicon nanoclusters
文献信息
Olli Lehtonen, Dage Sundholm
Time-dependent density functional theory (TDDFT) calculations show that silicon nanoclusters (Si-NC) capped by linear silane groups have large oscillator strengths of the same magnitude as reported in recent experimental studies. We propose a mechanism where linear silanes attached to the Si-NC surface affect the optical properties enhancing the oscillator strengths and thereby accounting for the bright luminescence observed in the blue region of the visible spectrum. The anisotropic emission seen experimentally can also be explained by the presence of the silane groups on the cluster surface. The excitation energies are found to be only slightly affected by the silanes, whereas the oscillator strengths increase with the length of the silane chain and are significantly larger than obtained for unsubstituted Si-NCs. In TDDFT studies of Si-NC dimers interconnected by a linear silane bridge, we obtained large oscillator strengths indicating that such structures could be useful light sources for optical devices.
相关文献
Effect of nucleobase sequence on the proton-transfer reaction and stability of the guanine–cytosine base pair radical anion
Hsing-Yin Chen, Shu-Wen Yeh, Sodio C. N. Hsu, Chai-Lin Kao, Teng-Yuan Dong
DOI: 10.1039/C0CP01419B
Experimental and DFT studies of gold nanoparticles supported on MgO(111) nano-sheets and their catalytic activity
Zhi Li, Cristian V. Ciobanu, Juncheng Hu, Juan-Pedro Palomares-Báez, José-Luis Rodríguez-López, Ryan Richards
DOI: 10.1039/C0CP01820A
Intracule functional models. V. Recurrence relations for two-electron integrals in position and momentum space
Joshua W. Hollett, Peter M. W. Gill
DOI: 10.1039/C0CP02154G
Photodegradation of organic pollutants catalyzed by iron species under visible light irradiation
Chunyan Sun, Chuncheng Chen, Wanhong Ma, Jincai Zhao
DOI: 10.1039/C0CP01203C
Electrochemical control of adsorption dynamics of surface layer proteins on gold
Christian Zafiu, Günter Trettenhahn, Dietmar Pum, Uwe Bernd Sleytr, Wolfgang Kautek
DOI: 10.1039/C0CP01099E
The stabilization of charged states at phenazine-like units in polyaniline under p-doping: an in situATR-FTIR spectroelectrochemical study
Evgenia Dmitrieva, Lothar Dunsch
DOI: 10.1039/C0CP01264E
CO bond cleavage on supported nano-gold during low temperature oxidation
Albert F. Carley, David J. Morgan, Nianxue Song, M. Wyn Roberts, Stuart H. Taylor, Jonathan K. Bartley, David J. Willock, Kara L. Howard, Graham J. Hutchings
DOI: 10.1039/C0CP01852J
Magnetic field effects on exciplex-forming systems: the effect on the locally excited fluorophore and its dependence on free energy
Günter Grampp
DOI: 10.1039/C0CP01517B
Vesicle growth and deformation in a surfactant solution below the Krafft temperature
Youhei Kawabata, Tomoaki Shinoda, Tadashi Kato
DOI: 10.1039/C0CP01132K
您可能还喜欢
什么是2-Bromo-1-(pyrimidin-2-yl)ethanone hydrobromide(CAS号:1588441-02-4)?
2-Bromo-1-(pyrimidin-2-yl)ethanone hydrobromide是一种有机化合物,分子式为C6H5Br2N2O2。它是一种溴代化合...
在合成中是否有1-正-丁基-3-甲基咪唑鎓三氟甲烷磺酸盐(CAS号:174899-66-2)的替代品?
在合成中,可以考虑使用1-正-丁基-3-甲基咪唑鎓溴酸盐或1-正-丁基-3-甲基咪唑鎓氯酸盐作为替代品。这些化合物在性能上与1-正-丁基-3-甲基咪唑鎓三氟甲烷...
2-methyl-5-thiophen-2-ylfuran-3-carboxylic acid(CAS号:651005-90-2)的市场或研究趋势如何?
目前,2-methyl-5-thiophen-2-ylfuran-3-carboxylic acid的研究主要集中在药物化学和新型材料领域。随着生物医药和有机合...
格列吡嗪杂质H(CAS号:13554-93-3)的主要用途是什么?
格列吡嗪杂质H主要作为药物中间体或副产物存在,并无特定的工业应用。在药物生产中,它可能需要被处理掉以保证最终药物的质量。
如何储存(9ci)-4-甲氧基-1H-苯并咪唑-2-乙腈(CAS号:317817-41-7)?
(9ci)-4-甲氧基-1H-苯并咪唑-2-乙腈应储存在阴凉、干燥、通风良好的地方,避免阳光直射。使用密封的玻璃或塑料容器储存,并确保容器的密封性良好,以防止挥...
4,5,9,10-四氢苯芘(CAS号:781-17-9)应用于哪些行业?
4,5,9,10-四氢苯芘在医药行业用于作为某些药物的中间体,在聚合物行业用作添加剂提升材料的热稳定性,在传感器领域作为传感器的敏感材料,在半导体行业中用作掺杂...
处理叶酸-D4(CAS号:171777-72-3)时应注意哪些实验室安全事项?
处理叶酸-D4时应佩戴个人防护装备(PPE),如手套和实验服。操作应在通风橱内进行,以避免吸入蒸汽或粉尘。如果不慎泄露,应立即用大量清水冲洗,并通知安全人员。参...
如何处理含有6-溴-2-(三氟乙酰基)-1,2,3,4-四氢异喹啉(CAS号:252331-63-8)的废料?
含有该化合物的废料应收集到专用的容器中,并进行密封以防止挥发和泄漏。在处理前,需进行危险性评估,以确定是否需要进行化学处理。最终处置需遵循当地的危险废物管理规定...
4,5-二氟-2-甲氧基苯甲醛(CAS号:145742-34-3)的主要用途是什么?
4,5-二氟-2-甲氧基苯甲醛主要用作有机合成中的中间体,特别是在制药和农药领域。它可以作为合成其他有机化合物的原料。
5-溴-6-三氟甲基吲哚(CAS号:1198475-24-9)安全吗?
5-溴-6-三氟甲基吲哚作为一种化学试剂,具有一定的毒性,需要在通风橱中操作,并采取适当的安全措施以避免吸入、皮肤接触和眼睛刺激。应避免与皮肤和眼睛直接接触,并...
来源期刊
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.









![4-{1-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl}morpholine structure 4-{1-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl}morpholine structure](https://cnstatic.chemtradehub.com/structs/120/1206594-08-2-7afb.webp)



