New insight into the structure of the C60Sc20 cluster: bonding, vibrational and optical properties
Literature Information
Recently, a new stable C60Sc20 cluster has been proposed. Its structure has Th symmetry and a large HOMO–LUMO gap value. In this communication a systematic study of its bonding, IR, Raman and absorption spectra has been carried out. Its calculated absorption spectrum features four peaks located at 1.34, 1.6, 1.87 and 2.1 eV. Moreover its Raman and IR spectra are dominated by the signals of normal modes with Tu, Eg and Au irreducible representations.
Recommended Journals
Related Literature
Combining the spin-separated exact two-component relativistic Hamiltonian with the equation-of-motion coupled-cluster method for the treatment of spin–orbit splittings of light and heavy elements
Zhanli Cao, Zhendong Li, Fan Wang, Wenjian Liu
DOI: 10.1039/C6CP07588F
Interpolated energy densities, correlation indicators and lower bounds from approximations to the strong coupling limit of DFT
Stefan Vuckovic, Tom J. P. Irons, Lucas O. Wagner, Andrew M. Teale, Paola Gori-Giorgi
DOI: 10.1039/C6CP08704C
Nanoparticle–nanoparticle vs. nanoparticle–substrate hot spot contributions to the SERS signal: studying Raman labelled monomers, dimers and trimers
Kamila Moor, Kristina Gudun, Zarina Yelemessova, Rostislav Bukasov
DOI: 10.1039/C6CP08254H
Mechanistic insights into CO2 reduction on Cu/Mo-loaded two-dimensional g-C3N4(001)
Penghui Li, Fang Wang, Shiqian Wei, Xinyu Li
DOI: 10.1039/C6CP08409E
Ethane C–H bond activation on the Fe(iv)–oxo species in a Zn-based cluster of metal–organic frameworks: a density functional theory study
Sarawoot Impeng, Siwarut Siwaipram, Sareeya Bureekaew, Michael Probst
DOI: 10.1039/C6CP07771D
Coarse-grained molecular dynamics study on the self-assembly of Gemini surfactants: the effect of spacer length
Xiaoli Sun
DOI: 10.1039/C6CP07690D
Molecular dynamics simulations of the effect of waviness and agglomeration of CNTs on interface strength of thermoset nanocomposites
A. R. Alian, S. A. Meguid
DOI: 10.1039/C6CP07464B
Suitability of N-propanoic acid spiropyrans and spirooxazines for use as sensitizing dyes in dye-sensitized solar cells
Noah M. Johnson, Yuriy Y. Smolin, Daniel Hagaman, Masoud Soroush, Kenneth K. S. Lau, Hai-Feng Ji
DOI: 10.1039/C6CP07853B
Prediction of a novel 10-fold gold coordinated structure in AuIn2 above 10 GPa
P. Modak, Ashok K. Verma
DOI: 10.1039/C6CP07805B
You might also like
What precautions should be taken when handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3)?
When handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3), it ...
What precautions should be taken when handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9)?
When handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9), it...
How should waste containing 2-[2-(2-Methoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate (CAS: 62921-74-8) be handled?
Waste containing this compound (CAS: 62921-74-8) should be handled according to ...
How should waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate be handled?
Waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate should be collected i...
How is 5-({4-[(2S,4R)-4-Hydroxy-2-methyltetrahydro-2H-pyran-4-yl]-2-thienyl}sulfanyl)-1-methyl-1,3-dihydro-2H-indol-2-one (CAS: 166882-70-8) typically synthesized?
This compound can be synthesized using a multi-step process involving the conjug...
Are there alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid (CAS: 7312-27-8) in synthesis?
There are several alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid in syn...
How should Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84-9) be stored?
Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84...
How should waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) be handled?
Waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) should be coll...
How is Methyl 5-iodo-2-methylbenzoate (CAS: 103440-54-6) typically synthesized?
Methyl 5-iodo-2-methylbenzoate can be synthesized through the iodination of meth...
How is 5-Chloro[1,2,4]triazolo[1,5-a]pyridine (CAS: 1427399-34-5) typically synthesized?
5-Chloro[1,2,4]triazolo[1,5-a]pyridine is commonly synthesized via the condensat...
Source Journal
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.












![N-[(Benzyloxy)carbonyl]serine structure N-[(Benzyloxy)carbonyl]serine structure](https://static.chemtradehub.com/structs/276/2768-56-1-77f7.webp)

