Structural and electronic properties of Sc<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mi>n</mml:mi></mml:msub></mml:math>O<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mi>m</mml:mi></mml:msub></mml:math>(<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>n</mml:mi><mml:mo>=</mml:mo><mml:mn>1</mml:mn><mml:mo>−</mml:mo><mml:mn>3</mml:mn></mml:mrow></mml:math

Yang, Yu; Liu, Haitao; Zhang, Ping

doi:10.1103/physrevb.84.205430

Cited by 8 publications

(2 citation statements)

References 45 publications

(57 reference statements)

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“…24 The HSE functional has been extensively applied to calculate groundstate properties and adsorption energetics of molecular systems and has been proven to be better than the LDA and GGA functionals in describing finite molecular systems. 21,38,39 Therefore, we adopt the HSE method in our present study on Pu oxide molecules. 40,41 Consequently, the lower two sides nearer to the additional two O t atoms are enlarged to be 2.267 Å, while the other two sides diminish to 1.956 Å.…”

Section: Methodsmentioning

confidence: 99%

“…The μ parameter is an adjustable screening parameters for the partition of the SR and LR contributions, and the specific value of 0.2 Å –1 is adopted within the HSE06 functional . The HSE functional has been extensively applied to calculate ground-state properties and adsorption energetics of molecular systems and has been proven to be better than the LDA and GGA functionals in describing finite molecular systems. ,, Therefore, we adopt the HSE method in our present study on Pu oxide molecules.…”

Section: Methodsmentioning

confidence: 99%

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Bonding Properties and Oxidation States of Plutonium in Pu₂O_n(n= 1–8) Molecules Studied by Using Screened Hybrid Density Functional Theory

Zhang

Liu

et al. 2018

J. Phys. Chem. A

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The structural and electronic properties of PuO ( n = 1-8) molecules have been systematically studied within the screened hybrid density functional theory. On the basis of the calculations, plutonium and oxygen generally prefers forming Pu-O and Pu-O-Pu bonds over to Pu-Pu or O-O bonds. In the ground-state geometries, we find that the highest oxidation state for plutonium atoms is Pu(VI). Through fragmentation studies, we find that the PuO and PuO molecules are energetically stable among all studied compounds. When fixing the Fermi level to be energy zero, the Pu-5 f states always distribute at the two sides of the Fermi level. With increasing the number of oxygen atoms and the oxidation state of plutonium, the Pu-6d states shift down from above to below the Fermi level.

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Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Bonding Properties and Oxidation States of Plutonium in Pu₂O_n(n= 1–8) Molecules Studied by Using Screened Hybrid Density Functional Theory

Zhang

Liu

et al. 2018

J. Phys. Chem. A

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Investigation of ScmOn- (m= 2–5,n= 2–3) clusters using photoelectron spectroscopy and density functional calculations

Yuan

Kong

et al. 2013

Chemical Physics Letters

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Binding Strengths and Orientations in CO₂ Adsorption on Cationic Scandium Oxides: Governing Factor Revealed by a Combined Infrared Spectroscopy and Theoretical Study

Liu,

Han,

Chen

et al. 2024

J. Phys. Chem. A

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Carbon dioxide (CO2) adsorption is a critical step to curbing carbon emissions from fossil fuel combustion. Among various options, transition metal oxides have received extensive attention as promising CO2 adsorbents due to their affordability and sustainability for large-scale use. Here, the nature of binding interactions between CO2 molecules and cationic scandium oxides of different sizes, i.e., ScO+, Sc2O2 +, and Sc3O4 +, is investigated by mass-selective infrared photodissociation spectroscopy combined with quantum chemical calculations. The well-accepted electrostatic considerations failed to provide explanations for the trend in the binding strengths and variations in the binding orientations between CO2 and metal sites of cationic scandium oxides. The importance of orbital interactions in the driving forces for CO2 adsorption on cationic scandium oxides was revealed by energy decomposition analyses. A molecular surface property, known as the local electron attachment energy, is introduced to elucidate the binding affinity and orientation-specific reactivity of cationic scandium oxides upon the CO2 attachment. This study not only reveals the governing factor in the binding behaviors of CO2 adsorption on cationic scandium oxides but also serves as an archetype for predicting and rationalizing favorable binding sites and orientations in extended surface–adsorbate systems.

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Structural and electronic properties of ScnOm(n=1−3

Cited by 8 publications

References 45 publications

Bonding Properties and Oxidation States of Plutonium in Pu₂O_n(n= 1–8) Molecules Studied by Using Screened Hybrid Density Functional Theory

Bonding Properties and Oxidation States of Plutonium in Pu₂O_n(n= 1–8) Molecules Studied by Using Screened Hybrid Density Functional Theory

Investigation of ScmOn- (m= 2–5,n= 2–3) clusters using photoelectron spectroscopy and density functional calculations

Binding Strengths and Orientations in CO₂ Adsorption on Cationic Scandium Oxides: Governing Factor Revealed by a Combined Infrared Spectroscopy and Theoretical Study

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Structural and electronic properties of ScnOm(n=1−3

Cited by 8 publications

References 45 publications

Bonding Properties and Oxidation States of Plutonium in Pu2On(n= 1–8) Molecules Studied by Using Screened Hybrid Density Functional Theory

Bonding Properties and Oxidation States of Plutonium in Pu2On(n= 1–8) Molecules Studied by Using Screened Hybrid Density Functional Theory

Investigation of ScmOn- (m= 2–5,n= 2–3) clusters using photoelectron spectroscopy and density functional calculations

Binding Strengths and Orientations in CO2 Adsorption on Cationic Scandium Oxides: Governing Factor Revealed by a Combined Infrared Spectroscopy and Theoretical Study

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Bonding Properties and Oxidation States of Plutonium in Pu₂O_n(n= 1–8) Molecules Studied by Using Screened Hybrid Density Functional Theory

Bonding Properties and Oxidation States of Plutonium in Pu₂O_n(n= 1–8) Molecules Studied by Using Screened Hybrid Density Functional Theory

Binding Strengths and Orientations in CO₂ Adsorption on Cationic Scandium Oxides: Governing Factor Revealed by a Combined Infrared Spectroscopy and Theoretical Study