Structural and electronic properties of gold microclusters: assessment of the localized Hartree–Fock method

Literature Information

Publication Date 2009-08-12
DOI 10.1039/B911302A
Impact Factor 3.676
Authors

E. Fabiano, M. Piacenza, F. Della Sala


View Original

Abstract

We assess the localized Hartree–Fock (LHF) method for the simulation of the structural and electronic properties of gold microclusters. We compute the minimum-energy geometries, atomization energies, dipole moments, and single-particle spectra for five gold clusters, AuN, and their anions, AuN−, with N≤ 4. Calculations are performed with the LHF functional, with and without the addition of the Lee–Yang–Parr (LYP) correlation, and the results are compared with those obtained from other semilocal and hybrid functionals as well as from Hartree–Fock calculations. The LHF functional yields structural properties of similar quality to the other exchange-only methods, but superior molecular orbital energies are found. The LHF single-particle spectrum is free of the artifacts typical for HF and standard DFT calculations and in good agreement with available experimental reference data. The inclusion of correlation by the LYP functional produces a significant improvement of geometries and energetics, but has only a minor impact on the orbital energies.

Related Literature

Correlating phase behaviour and diffusion in mesopores: perspectives revealed by pulsed field gradientNMR

Rustem Valiullin, Jörg Kärger, Roger Gläser

2009-03-16 Perspective

DOI: 10.1039/B822939B

Theoretical study of electronic structures of [(H2O)3(O-)Mn(μ-oxo)2Mn(OH2)4]q+ (q = 2 or 3) with Mn–O bond

Masashi Katsuda, Erika Hishikawa, Masaki Mitani, Yasunori Yoshioka

2010-01-27 Paper

DOI: 10.1039/B914793D

Reactivity in the confined spaces of zeolites: the interplay between spectroscopy and theory to develop structure–activity relationships for catalysis

Mercedes Boronat, Patricia Concepción, Avelino Corma, María Teresa Navarro, Michael Renz, Susana Valencia

2009-03-13 Paper

DOI: 10.1039/B821297J

A small molecule in metal cluster cages: H2@Mgn (n = 8 to 10)

Phillip McNelles, Fedor Y. Naumkin

2009-03-04 Communication

DOI: 10.1039/B819479C

Dispersion dominated halogen–π interactions: energies and locations of minima

Thomas Fox, Klaus R. Liedl, Christofer S. Tautermann

2010-10-15 Paper

DOI: 10.1039/C0CP00607F

An improved chemical model for the quantitative description of the front propagation in the tetrathionate–chlorite reaction

Gábor Peintler, György Csekő, Andrea Petz, Attila K. Horváth

2010-01-15 Paper

DOI: 10.1039/B920618C

Stochastic approach to laser-induced ultrafast dynamics: the desorption of H2/D2 from Ru(0001)

Gernot Füchsel, Tillmann Klamroth, Jean Christophe Tremblay, Peter Saalfrank

2010-09-21 Paper

DOI: 10.1039/C0CP00895H

Quantum-chemical study and FTIR jet spectroscopy of CHCl3–NH3 association in the gas phase

Michael Hippler, Susanne Hesse, Martin A. Suhm

2010-08-09 Paper

DOI: 10.1039/C0CP00530D

You might also like

Compound Q&A

Is 6-(3-Fluorophenyl)picolinic acid (CAS: 887982-40-3) safe?

6-(3-Fluorophenyl)picolinic acid is generally considered safe for laboratory use...

887982-40-36-(3-Fluorophenyl)pi...
Compound Q&A

What industries use (3R)-3-Pyrrolidinol (CAS: 2799-21-5)?

(3R)-3-Pyrrolidinol is used in the pharmaceutical industry as a precursor for dr...

2799-21-5(3R)-3-Pyrrolidinol
Compound Q&A

What precautions should be taken when handling (4R,5R)-4,5-Diethoxycarbonyl-2,2-dimethyldioxolane (CAS: 59779-75-8)?

When handling (4R,5R)-4,5-Diethoxycarbonyl-2,2-dimethyldioxolane (CAS: 59779-75-...

59779-75-8(4R,5R)-4,5-Diethoxy...
Compound Q&A

How is 1-(6-Chloroimidazo[1,2-b]pyridazin-3-yl)ethanone (CAS: 90734-71-7) typically synthesized?

1-(6-Chloroimidazo[1,2-b]pyridazin-3-yl)ethanone is often synthesized via a mult...

90734-71-71-(6-Chloroimidazo[1...
Compound Q&A

What is the market or research trend for N-Ethyl-3,4-dimethylbenzylamine (CAS: 39180-83-1)?

The market for N-Ethyl-3,4-dimethylbenzylamine (CAS: 39180-83-1) remains steady,...

39180-83-1N-Ethyl-3,4-dimethyl...
Compound Q&A

What is Tert-butyl 3-(pyrrolidin-1-yl)azetidine-1-carboxylate (CAS: 1019008-21-9)?

Tert-butyl 3-(pyrrolidin-1-yl)azetidine-1-carboxylate is a chemical compound wit...

1019008-21-9Tert-butyl 3-(pyrrol...
Compound Q&A

What regulatory guidelines apply to 1-Bromo-3-chloro-2,4-dimethoxybenzene (CAS: 1228956-93-1)?

1-Bromo-3-chloro-2,4-dimethoxybenzene (CAS: 1228956-93-1) falls under the classi...

1228956-93-11-Bromo-3-chloro-2,4...
Compound Q&A

Is 8-Bromo-2-methyl-3,4-dihydroisoquinolin-1(2H)-one (CAS: 1368622-07-4) safe?

The safety of 8-Bromo-2-methyl-3,4-dihydroisoquinolin-1(2H)-one (CAS: 1368622-07...

1368622-07-48-Bromo-2-methyl-3,4...
Compound Q&A

Is Benzyl [(3S)-2,6-dioxo-3-piperidinyl]carbamate (CAS: 22785-43-9) safe?

Benzyl [(3S)-2,6-dioxo-3-piperidinyl]carbamate is generally safe when handled wi...

22785-43-9Benzyl [(3S)-2,6-dio...
Compound Q&A

How should 1-{[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl}pyrrolidine (CAS: 928657-21-0) be stored?

1-{[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl}pyrrolidine s...

928657-21-01-{[4-(4,4,5,5-Tetra...

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.