A correlation study of the chemisorption of atomic oxygen on Li BCC clusters

Hira, Ajit; Ray, Asok

doi:10.1088/0953-4075/24/5/012

Cited by 9 publications

(3 citation statements)

References 16 publications

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“…[11] calcu lated the values of the average equilibrium distance 0.171, -0.001, and -0.048 nm and of the average energy of chemisorption 142.4, 261.7, and 417.5 kJ/mol. Therefore, the average distance found in this work for the on top position agrees with the data from cluster studies [7][8][9][10][11]. However, the disagreement concern ing the central position is significant.…”

Section: Resultssupporting

confidence: 87%

“…However, the disagreement concern ing the central position is significant. As for the bond energy, the maximum values calculated in this work and in [9][10][11] correspond to the bridge positions, whereas the values in [7,8] are highest for the central position.…”

Section: Resultsmentioning

confidence: 72%

“…Information on lithium clusters, including the interaction between oxygen atom and lithium clusters, can be found elsewhere [7][8][9][10][11]. A cluster model can provide valuable information provided that the group of atoms in the cluster is selected appropriately and the influence of cluster size on the obtained results is stud ied [12].…”

Section: Introductionmentioning

confidence: 99%

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A first-principles investigation of surface oxidation of lithium in the slab model

Korabel’nikov

Zhuravlev

2015

Prot Met Phys Chem Surf

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The slab model has been applied for investigation of interaction of oxygen atoms with (100) lith ium surface. The geometry and electron structure for Li(100) surface and O/Li(100) systems have been deter mined using the CRYSTAL09 software. Parameters of atomic structure, energy, state densities, charge distri butions, overlap populations and atomic charges have been calculated. It has been established that the most energetically favorable positions of oxygen correspond to oxide Li 2 O.

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Section: Resultssupporting

confidence: 87%

Section: Resultsmentioning

confidence: 72%

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A first-principles investigation of surface oxidation of lithium in the slab model

Korabel’nikov

Zhuravlev

2015

Prot Met Phys Chem Surf

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A Correlation Study of Large Potassium Neutral Clusters

Kanal

Ray

Howard

1992

Physica Status Solidi (b)

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Accurate ab initio molecular-orbital calculations are performed for the neutral K, (8 5 n 5 13) clusters.The effects of electron correlation are studied using many-body perturbation theory. Detailed electronic structures of these clusters are studied. Stabilities from the points of view of binding and fragmentation energies are discussed and, wherever possible, results are compared with published data in the literature.Es werden genaue ab-initio-Molekularbahn-Berechnungen fur die neutralen K, (8 S n 5 13)-Cluster durchgefiihrt. Die Einfliisse der Elektronenkorrelation werden mit Vielteilchen-Storungstheorie untersucht. Die ausfiihrlichen Elektronenstrukturen dieser Cluster werden untersucht. Die Stabilitaten werden vom Standpunkt der Bindungs-und Zerkleinerungsenergien diskutiert undwo moglichdie Ergebnisse mit Werten aus der Literatur verglichen. I) P

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A Cluster Study of the Stabilities of Adsorption Sites and Charge Transfers at the Na/Si (100) Surface

Hira

Lin

Ray

1994

Physica Status Solidi (b)

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The adsorption properties of sodium adatom on silicon (Si) surfaces are investigated using ah initio molecular orbital theory. Twenty-three bare silicon clusters are studied at the unrestricted Hartree-Fock (UHF) many-body perturbation theory (MP4) levels. Twenty-seven alkali atom-silicon (AM-Sin) adsorbate systems are studied with adsorption sites classified as on-top, open, and bridge sites. Adsorption distances are found by optimizing the distance between the alkali atom and Sin clusters at the UHF level and then chemisorption energies are calculated at the MP4 level. Electron correlation is found to have significant effects on cluster stability and chemisorption energy. The chemisorption energies are smaller at the MP4 level than at the SCF level for most systems, and usually increase with increasing number of atoms in the cluster. AM-Si bonds appear to be of mixed type. preferred adsorption position for K atoms. In addition, the bonding was found to be mixed, neither purely covalent nor purely ionic. In yet another theoretical investigation, Ramirez [ l l ] used a slab calculation in a SCF-HF-INDO formalism to conclude also that the cave site is the most favorable for K adsorption, but with a bond length of 0.265 nm and the Si metallization at a half monolayer (0.5 ML) K coverage.The evidence from experimental work is also ambiguous. While the angle-resolved electron-energy loss spectroscopy (AREELS) studies of Tochihara [12] and Aruga et al. [13] found the metallization of Si substrate on K adsorption, the experimental measurements of clean and exposed K/Si surfaces by Pervan et al. [14] revealed the metallic character of K overlayers for coverages greater than or equal to 0.5 ML. Furthermore, the angle-resolved UPS study of Enta et al. 115 to 171 showed a semiconducting surface for Si at K and Cs saturation coverages close to 1.0 ML, which contrasts with the metallic picture of the Si substrate obtained from the experiments of Tochihara and Aruga et al. just mentioned.Compared to the theoretical and experimental results on the K adsorption on the Si surfaces published in the literature, there has been much less work on the adsorption of Na and Li. For Na adsorption on Si (loo), Glander and Webb 118,191 found a well-ordered 4 x 1 structure at low coverage and a 2 x 1 structure at increased coverage in their experiments. Soukiassian et al. [20] performed photoemission spectroscopic (PES) studies of the adsorption of Na and Cs on the Si (100) 2 x 1 surface. Some of the important conclusions from their work include the characterization of the alkali-silicon bonding as weak, polarized and covalent, the metallization of the adsorbate, the hybridization between Na s and Si p valence orbitals and the existence of an alkali-induced electronic surface state near the Fermi level. On the theoretical side, Batra [21] investigated Na adsorption on the Si (100) 2 x 1 surface. Some important conclusions from his work are the ionic nature of the Na-Si bonding, the preference for the pedestal (or hollow) site at 0.5 ML co...

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A correlation study of the chemisorption of atomic oxygen on Li BCC clusters

Cited by 9 publications

References 16 publications

A first-principles investigation of surface oxidation of lithium in the slab model

A first-principles investigation of surface oxidation of lithium in the slab model

A Correlation Study of Large Potassium Neutral Clusters

A Cluster Study of the Stabilities of Adsorption Sites and Charge Transfers at the Na/Si (100) Surface

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