A density functional study on cationic AunCum+clusters and their monocarbonyls

Literature Information

Publication Date 2009-02-11
DOI 10.1039/B817806B
Impact Factor 3.676
Authors

Yu Zhao, Zhenyu Li, Jinlong Yang


View Original

Abstract

Small cationic AunCum+ (n + m≤ 6) clusters and their monocarbonyls AunCumCO+ have been studied by first-principles calculations. The trend for small Au clusters to form planar structures is weaker when some Au atoms are substituted by Cu atoms. A significant odd–even oscillation of the electron affinity of the cationic clusters with the number of their Au or Cu atoms is observed. CO prefers binding to Cu, which can be understood by the frontier molecular orbital theory. Its binding energy on AunCum+ generally decreases with the increase of the Cu content in the cluster, which is highly related to the electron transfer between CO and the cluster. Our calculation suggests that reactive collision between CO and Au3Cu+ may lead to the dissociation of the cluster with an Au atom loss.

Related Literature

Theoretical investigation of tautomerism of 2- and 4-pyridones: origin, substituent and solvent effects

Marija Baranac-Stojanović, Jovana Aleksić, Milovan Stojanović

2023-11-29 Paper

DOI: 10.1039/D3OB01588B

A fluorescent electrophile for CLIPS: self indicating TrkB binders

Tye Thompson, Pornthip Piyanuch, Nantanit Wanichacheva, Anyanee Kamkaew, Kevin Burgess

2023-12-12 Paper

DOI: 10.1039/D3OB01654D

Synthesis of functionalized tetrahydrodibenzo[b,g][1,8]naphthyridin-1(2H)-ones through base-promoted annulation of quinoline-derived dipolarophiles and cyclic enaminones

Wenjun Luo, Xinghua Zheng, Fanglian Zhang, Qiuya Luo, Wen-Ting Deng, Lipeng Long, Daohong Yu, Zhong-Xia Wang, Zhengwang Chen

2023-11-16 Communication

DOI: 10.1039/D3OB01547E

Recent advances in ring-opening of cyclobutanone oximes for capturing SO2, CO or O2via a radical process

Long-Jin Zhong, Jian-Hong Fan, Pu Chen, Peng-Fei Huang, Bi-Quan Xiong, Ke-Wen Tang, Yu Liu

2023-11-23 Review Article

DOI: 10.1039/D3OB01762A

Back cover

2024-01-24 Cover

DOI: 10.1039/D4OB90012J

QN-302 demonstrates opposing effects between i-motif and G-quadruplex DNA structures in the promoter of the S100P gene

Effrosyni Alexandrou, Dilek Guneri, Stephen Neidle, Zoë A. E. Waller

2023-11-06 Communication

DOI: 10.1039/D3OB01464A

Iridium-catalysed reductive allylic amination of α,β-unsaturated aldehydes

Liang Liu, Renshi Luo, Jinghui Tong, Jianhua Liao

2023-12-12 Paper

DOI: 10.1039/D3OB01753B

Multigram-scale chemoenzymatic synthesis of diverse aminopolycarboxylic acids as potential metallo-β-lactamase inhibitors

Mohammad Faizan Bhat, Alejandro Prats Luján, Mohammad Saifuddin, Peter Fodran, Gerrit J. Poelarends

2023-12-12 Communication

DOI: 10.1039/D3OB01405C

You might also like

Compound Q&A

What regulatory guidelines apply to 4-Amino-3-bromophenol (CAS: 74440-80-5)?

4-Amino-3-bromophenol (CAS: 74440-80-5) falls under the classification of a haza...

74440-80-54-Amino-3-bromopheno...
Compound Q&A

How should (17beta)-3-Oxoestr-4-en-17-yl acetate (CAS: 1425-10-1) be stored?

(17beta)-3-Oxoestr-4-en-17-yl acetate should be stored in a cool, dry place away...

1425-10-1(17beta)-3-Oxoestr-4...
Compound Q&A

What are the physical and chemical properties of 2-[(2,2-Diethoxyethyl)disulfanyl]-1,1-diethoxyethane (CAS: 76505-71-0)?

2-[(2,2-Diethoxyethyl)disulfanyl]-1,1-diethoxyethane (CAS: 76505-71-0) is a colo...

76505-71-02-[(2,2-Diethoxyethy...
Compound Q&A

What is the market or research trend for 1-(β-D-ribofuranosyl)-1H-imidazo[4,5-c]pyridin-4-amine?

The market and research for 1-(β-D-ribofuranosyl)-1H-imidazo[4,5-c]pyridin-4-ami...

6736-58-91-(beta-D-Ribofurano...
Compound Q&A

How should waste containing Conjugated Estrogen (CAS: 12126-59-9) be handled?

Waste containing Conjugated Estrogen (CAS: 12126-59-9) should be collected and d...

12126-59-9Conjugated Estrogen
Compound Q&A

What is the market or research trend for Bis(2,2,2-trifluoroethyl) (methoxycarbonylmethyl)phosphonate?

The market for Bis(2,2,2-trifluoroethyl) (methoxycarbonylmethyl)phosphonate (CAS...

88738-78-7Bis(2,2,2-trifluoroe...
Compound Q&A

Are there alternatives to 3,4'-Di-O-methylellagic acid (CAS: 57499-59-9) in synthesis?

There are several alternatives to 3,4'-Di-O-methylellagic acid (CAS: 57499-59-9)...

57499-59-93,4'-Di-O-methylella...
Compound Q&A

What regulatory guidelines apply to 2-Chloro-N,N-dimethylpyridin-4-amine (CAS: 59047-70-0)?

2-Chloro-N,N-dimethylpyridin-4-amine (CAS: 59047-70-0) is regulated under the Gl...

59047-70-02-Chloro-N,N-dimethy...
Compound Q&A

What is cerium(3+);oxygen(2-);vanadium(5+) (CAS: 13597-19-8)?

Cerium(3+);oxygen(2-);vanadium(5+) (CAS: 13597-19-8) is a complex inorganic comp...

13597-19-8cerium(3+);oxygen(2-...
Compound Q&A

Is 7-Chloro-1-iodoisoquinoline (CAS: 1203579-27-4) safe?

7-Chloro-1-iodoisoquinoline (CAS: 1203579-27-4) is generally considered safe whe...

1203579-27-47-Chloro-1-iodoisoqu...

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.