Does spin–orbit coupling effect favor planar structures for small platinum clusters?
Literature Information
We have performed relativistic effective core potential calculations with and without spin–orbit coupling term in the framework of the density functional theory and investigated the geometry and binding energy of different isomers of free platinum clusters Ptn (n = 4–6) for the spin multiplicities from singlet to nonet. The spin–orbit coupling effect has been discussed for the minimum-energy structures, relative stabilities, vibrational frequencies, magnetic moments, and the highest occupied and lowest unoccupied molecular-orbital gaps. It is found in contrast to some of the previous calculations that 3-D configurations are still lowest energy structures of these clusters, although spin–orbit effect makes some planar or quasi-planar geometries more stable than some other 3-D isomers. Spin–orbit coupling effects change the relative stability of various isomers.
Recommended Journals
Related Literature
Donor–acceptor–donor thienyl/bithienyl-benzothiadiazole/quinoxaline model oligomers: experimental and theoretical studies
João Pina, J. Seixas de Melo, D. Breusov, Ullrich Scherf
DOI: 10.1039/C3CP52056K
A low-cost bio-inspired integrated carbon counter electrode for high conversion efficiency dye-sensitized solar cells
Chunlei Wang, Fanning Meng, Mingxing Wu, Xiao Lin, Tonghua Wang, Jieshan Qiu, Tingli Ma
DOI: 10.1039/C3CP52525B
Charge transport characteristics of a high-mobility diketopyrrolopyrrole-based polymer
Dae Sung Chung, Il Kang, Yun-Hi Kim, Soon-Ki Kwon
DOI: 10.1039/C3CP52422A
Effect of the state of distribution of supported Pt nanoparticles on effective Pt utilization in polymer electrolyte fuel cells
Makoto Uchida, Young-Chul Park, Katsuyoshi Kakinuma, Hiroshi Yano, Donald A. Tryk, Takeo Kamino, Hiroyuki Uchida, Masahiro Watanabe
DOI: 10.1039/C3CP51801A
Amphiphile nanoarchitectonics: from basic physical chemistry to advanced applications
Muruganathan Ramanathan, Lok Kumar Shrestha, Qingmin Ji
DOI: 10.1039/C3CP50620G
Iron cation catalyzed reduction of N2O by CO: gas-phase temperature dependent kinetics
Joshua J. Melko, Shaun G. Ard, Joseph A. Fournier, Jun Li, Nicholas S. Shuman, Hua Guo, Albert A. Viggiano
DOI: 10.1039/C3CP50335F
Structure and Li+ dynamics of Sb-doped Li7La3Zr2O12 fast lithium ion conductors
S. Ramakumar, L. Satyanarayana, Sunkara V. Manorama, Ramaswamy Murugan
DOI: 10.1039/C3CP50991E
Electrochemical synthesis of vertically aligned zinc nanowires using track-etched polycarbonate membranes as templates
Z. Liu, M. S. Ghazvini, F. Endres
DOI: 10.1039/C3CP51325D
You might also like
Are there alternatives to 1-(4-Chlorophenyl)-N-hydroxymethanimine (CAS: 3848-36-0) in synthesis?
When considering alternatives to 1-(4-Chlorophenyl)-N-hydroxymethanimine (CAS: 3...
How should (1R,9S,10S,12S,14E,16S,19R,20R,21S,22R)-3,9,21-Trihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.1~6,9~.0~2,7~]tetracosa-2,5,7,14-tetraen-4-one (CAS: 183202-73-5) be stored?
This compound should be stored in a cool, dry place away from direct sunlight. I...
How is 3-(4-Bromophenyl)-5-(2-fluorophenyl)-1,2,4-oxadiazole (CAS: 419553-16-5) typically synthesized?
3-(4-Bromophenyl)-5-(2-fluorophenyl)-1,2,4-oxadiazole is synthesized through a m...
How is 5-Chloro-2-(4-chlorophenyl)-4-methyl-6-[3-(1-piperidinyl)propoxy]pyrimidine (CAS: 1639220-19-1) typically synthesized?
5-Chloro-2-(4-chlorophenyl)-4-methyl-6-[3-(1-piperidinyl)propoxy]pyrimidine (CAS...
What industries use 2-Chloro-4-(difluoromethoxy)pyridine (CAS: 1206978-15-5)?
2-Chloro-4-(difluoromethoxy)pyridine is used in the pharmaceutical industry for ...
What regulatory guidelines apply to 3-Chloro-6-methylpyridazine (CAS: 1121-79-5)?
3-Chloro-6-methylpyridazine (CAS: 1121-79-5) is classified under the Globally Ha...
Are there alternatives to Methyl 4,5-dimethyl-2-nitrobenzoate in synthesis?
Several alternatives can be used in the synthesis of Methyl 4,5-dimethyl-2-nitro...
Are there alternatives to (2E,2'E)-3,3'-(1,4-Phenylene)bisacrylaldehyde in synthesis?
Alternatives to (2E,2'E)-3,3'-(1,4-Phenylene)bisacrylaldehyde include other acry...
What is 3-Amino-5-chloropyridin-2-ol hydrochloride (CAS: 1261906-29-9)?
3-Amino-5-chloropyridin-2-ol hydrochloride is an organic compound with the CAS n...
What precautions should be taken when handling 6,7-Difluoro-2,3-dihydro-4H-chromen-4-one (CAS: 1092349-93-3)?
When handling 6,7-Difluoro-2,3-dihydro-4H-chromen-4-one, it is essential to wear...
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.














