A Comparative Study of the Structural, Electronic, and Vibrational Properties of NH3BH3and LiNH2BH3: Theory and Experiment

ChemPhysChem ◽  
2009 ◽  
Vol 10 (11) ◽  
pp. 1825-1833 ◽  
Author(s):  
Seung Mi Lee ◽  
Xiang-Dong Kang ◽  
Ping Wang ◽  
Hui-Ming Cheng ◽  
Young Hee Lee
Keyword(s):  
Comparative Study ◽  
Vibrational Properties ◽  
Theory And Experiment

Vibrational properties of the layered semiconductor germanium sulfide under hydrostatic pressure: Theory and experiment

1996 ◽  
Vol 53 (22) ◽  
pp. 14806-14817 ◽  
Author(s):  
H. C. Hsueh ◽  
M. C. Warren ◽  
H. Vass ◽  
G. J. Ackland ◽  
S. J. Clark ◽  
...  
Keyword(s):  
Hydrostatic Pressure ◽  
Vibrational Properties ◽  
Layered Semiconductor ◽  
Germanium Sulfide ◽  
Theory And Experiment

Anharmonic vibrational properties of CH2F2: A comparison of theory and experiment

1991 ◽  
Vol 95 (11) ◽  
pp. 8323-8336 ◽  
Author(s):  
R. D. Amos ◽  
N. C. Handy ◽  
W. H. Green ◽  
D. Jayatilaka ◽  
A. Willetts ◽  
...  
Keyword(s):  
Vibrational Properties ◽  
Theory And Experiment

scholarly journals W(CO)6 in cryogenic solids: A comparative study of vibrational properties

2017 ◽  
Vol 191 ◽  
pp. 78-86
Author(s):  
Raphaël Thon ◽  
Wutharath Chin ◽  
Didier Chamma ◽  
Alejandro Gutiérrez-Quintanilla ◽  
Michèle Chevalier ◽  
...  
Keyword(s):  
Comparative Study ◽  
Vibrational Properties

ChemInform Abstract: Anharmonic Vibrational Properties of CH2F2: A Comparison of Theory and Experiment.

ChemInform ◽  
2010 ◽  
Vol 23 (13) ◽  
pp. no-no
Author(s):  
R. D. AMOS ◽  
N. C. HANDY ◽  
W. H. GREEN ◽  
D. JAYATILAKA ◽  
A. WILLETTS ◽  
...  
Keyword(s):  
Vibrational Properties ◽  
Theory And Experiment

Vibrational properties of Ti3C2and Ti3C2T2(T = O, F, OH) monosheets by first-principles calculations: a comparative study

2015 ◽  
Vol 17 (15) ◽  
pp. 9997-10003 ◽  
Author(s):  
Tao Hu ◽  
Jiemin Wang ◽  
Hui Zhang ◽  
Zhaojin Li ◽  
Minmin Hu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Comparative Study ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Vibrational Properties ◽  
First Principles Calculations ◽  
Functional Theory

Structural and vibrational properties of emerging Ti3C2and T-terminated Ti3C2T2(T = O, F, OH) monosheets are studied by density functional theory calculations.

Comparative study of the vibrational properties of polymers with phenyl ring

1991 ◽  
Vol 41 (1-2) ◽  
pp. 287-290 ◽  
Author(s):  
J.P. Buisson ◽  
J.Y. Mevellec ◽  
S. Zeraoui ◽  
S. Lefrant
Keyword(s):  
Comparative Study ◽  
Phenyl Ring ◽  
Vibrational Properties

scholarly journals Vibrational Properties of CO Adsorbed on Au Single Atom Catalysts on TiO2(101), ZrO2(101), CeO2(111), and LaFeO3(001) Surfaces: A DFT Study

2021 ◽  
Author(s):  
Ho Viet Thang ◽  
Farahnaz Maleki ◽  
Sergio Tosoni ◽  
Gianfranco Pacchioni
Keyword(s):  
Experimental Study ◽  
Comparative Study ◽  
Local Environment ◽  
Blue Shift ◽  
Single Atom ◽  
Vibrational Properties ◽  
Single Atoms ◽  
Correct Reproduction ◽  
Molecular Compounds ◽  
Positively Charged

AbstractThe nature and local environment of Au single atoms supported and stabilized on four different oxides is studied by means of DFT + U calculations using CO as probe molecule and its stretching frequency, ωe, as a fingerprint of the site where the Au atom is bound. Four oxides are considered, anatase TiO2, tetragonal ZrO2, cubic CeO2, and a perovskite LaFeO3. In this latter case a recently reported experimental study has detected a stretching mode for CO adsorbed on Au1/LaFeO3 of 2215 cm−1, with a large blue shift, ∆ω(CO) = 72 cm−1 with respect to free CO. In order to identify the Au adsorption site that can give rise to this large blue-shift we have considered five cases: (a) Au replacing a lattice cation, (Au)subM; (b) Au replacing a lattice O anion, (Au)subO; (c) Au adsorbed on the surface, (Au)ads; (d) Au bound to an extra O atom on the surface, (AuO)ads, or (e) Au bound to two extra O atoms on the surface, (AuO2)ads. It turns out that the correct reproduction of ∆ω for CO adsorbed on positively charged gold, Auδ+, is challenging for DFT. Therefore, we have performed a comparative study of Auδ+-CO molecular compounds for which ωe(CO) is known experimentally using various kinds of DFT functionals and accurate CCSD and CCSD(T) quantum chemistry methods. Also based on this comparison we propose a tentative assignment for the observed frequency of CO adsorbed on Au1/LaFeO3 single atom catalyst. Graphic Abstract

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