Does spin–orbit coupling effect favor planar structures for small platinum clusters?

Literature Information

Publication Date 2008-12-15
DOI 10.1039/B810837D
Impact Factor 3.676
Authors


View Original

Abstract

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.

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

2013-08-08 Paper

DOI: 10.1039/C3CP52056K

Contents list

Front/Back Matter

DOI: 10.1039/C3CP90114A

Contents list

Front/Back Matter

DOI: 10.1039/C3CP90088F

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

2013-06-27 Communication

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

2013-07-08 Paper

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

2013-05-29 Paper

DOI: 10.1039/C3CP51801A

Amphiphile nanoarchitectonics: from basic physical chemistry to advanced applications

Muruganathan Ramanathan, Lok Kumar Shrestha, Qingmin Ji

2013-04-05 Perspective

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

2013-05-31 Paper

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

2013-05-15 Paper

DOI: 10.1039/C3CP50991E

You might also like

Compound Q&A

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...

3848-36-01-(4-Chlorophenyl)-N...
Compound Q&A

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...

419553-16-53-(4-Bromophenyl)-5-...
Compound Q&A

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...

1639220-19-15-Chloro-2-(4-chloro...
Compound Q&A

What industries use 2-Chloro-4-(difluoromethoxy)pyridine (CAS: 1206978-15-5)?

2-Chloro-4-(difluoromethoxy)pyridine is used in the pharmaceutical industry for ...

1206978-15-52-Chloro-4-(difluoro...
Compound Q&A

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...

1121-79-53-Chloro-6-methylpyr...
Compound Q&A

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...

90922-74-0Methyl 4,5-dimethyl-...
Compound Q&A

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...

63405-68-5(2E,2'E)-3,3'-(1,4-P...
Compound Q&A

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...

1261906-29-93-Amino-5-chloropyri...
Compound Q&A

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...

1092349-93-36,7-Difluoro-2,3-dih...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.