scholarly journals Адсорбция атомов II и VI групп на политипах карбида кремния

2021 ◽  
Vol 55 (4) ◽  
pp. 326
Author(s):  
С.Ю. Давыдов ◽  
О.В. Посредник
Keyword(s):  
Charge Transfer ◽  
Adsorption Energy ◽  
Anderson Model ◽  
Alkali Metals ◽  
Metallic Parts

Within the scope of the Haldane-Anderson model the estimates of charge transfer and adsorption energy for alkali metals and halogens atoms on the С- and Si-faces of 3С-, 6Н- and 4Н-SiC polytypes are obtained. Band and local states contributions to the formation of adatom’s charge and ionic and metallic parts of the adsorption energy are clarified.

scholarly journals Адсорбция атомов I и VII групп на политипах карбида кремния

2020 ◽  
Vol 54 (11) ◽  
pp. 1197
Author(s):  
С.Ю. Давыдов ◽  
О.В. Посредник
Keyword(s):  
Charge Transfer ◽  
Adsorption Energy ◽  
Anderson Model ◽  
Alkali Metals ◽  
Metallic Parts

Within the scope of the Haldane-Anderson model the estimates of charge transfer and adsorption energy for alkali metals and halogens atoms on the С- and Si-faces of 3С-, 6Н- and 4Н-SiC polytypes are obtained. Band and local states contributions to the formation of adatom’s charge and ionic and metallic parts of the adsorption energy are clarified.

scholarly journals Адсорбция атомов бария на карбиде кремния

2020 ◽  
Vol 46 (1) ◽  
pp. 16
Author(s):  
С.Ю. Давыдов ◽  
О.В. Посредник
Keyword(s):  
Charge Transfer ◽  
Adsorption Energy ◽  
Anderson Model ◽  
Surface Molecule ◽  
Molecule Model

Adsorption of barium atoms on the C- and Si-faces of the 3C- 6H- and 4H-SiC polytypes is considered within the scope of the Haldane-Anderson model. Charge transfer from Ba atoms to the substrate is analyzed with the account of the band and local states of the adsorbed system. The ionic and metallic con-tributions to the adsorption energy are estimated. To improve some obtained results surface molecule model is used.

Al-doped graphene as an effective adsorber for some toxic derivatives of aromatic hydrocarbons

2017 ◽  
Vol 16 (01) ◽  
pp. 1750004 ◽  
Author(s):  
Min Ji ◽  
Xinlu Cheng ◽  
Weidong Wu
Keyword(s):  
Charge Transfer ◽  
Aromatic Hydrocarbons ◽  
Adsorption Energy ◽  
Density Functional ◽  
Hydroxyl Group ◽  
The Density Functional Theory ◽  
Doped Graphene ◽  
Perfect Graphene ◽  
Hydrocarbons Adsorption ◽  
Derivatives Of

The density functional theory (DFT) was used to investigate some toxic derivatives of aromatic hydrocarbons adsorption on perfect graphene (pG) and graphene-doped with B/Al/Ga (BG/AlG/GaG). And the parallel and vertical adsorptions were considered for the position relation between the adsorbent and adsorbate. The adsorption energy, adsorption distance, charge transfer and density of states (DOS) were discussed in optimized structures. The greater adsorption energy, shorter adsorption distance and more charge transfer were found in AlG by studying the four kinds of molecules (phenol/m-cresol/PCP/p-NP) adsorption on pG/BG/AlG/GaG. Then, 10 derivatives adsorption on AlG were reported, and the adsorption energy increased in the order of pentachlorophenol [Formula: see text] 2,4,6-trichlorophenol [Formula: see text] 2,4-dichlorophenol [Formula: see text] p-cresol [Formula: see text] m-cresol [Formula: see text] phenol [Formula: see text] o-chlorophenol [Formula: see text] o-cresol [Formula: see text] 2,4,6-trintrotoluene [Formula: see text] para-nitrophenol. The interaction between these derivatives and the substrate was chemisorption for AlG and physisorption for pG. The oxygen atom in nitro group was more closer to the substrate than in hydroxyl group about optimized structures.

Kondo Insulator and Charge Transfer Insulator in Lattice Anderson Model

1994 ◽  
Vol 63 (4) ◽  
pp. 1406-1421 ◽  
Author(s):  
Yoshiaki Ōno ◽  
Tamifusa Matsuura ◽  
Yoshihiro Kuroda
Keyword(s):  
Charge Transfer ◽  
Anderson Model ◽  
Kondo Insulator

scholarly journals Enhancing the Sensing Performance of Zigzag Graphene Nanoribbon to Detect NO, NO2, and NH3 Gases

Sensors ◽  
2020 ◽  
Vol 20 (14) ◽  
pp. 3932 ◽  
Author(s):  
Ehab Salih ◽  
Ahmad I. Ayesh
Keyword(s):  
Charge Transfer ◽  
Gas Sensors ◽  
Adsorption Energy ◽  
Gas Adsorption ◽  
Epoxy Group ◽  
Graphene Nanoribbon ◽  
Hydroxyl Group ◽  
Adsorption Parameters ◽  
Oh Groups ◽  
Sensing Performance

In this article, a zigzag graphene nanoribbon (ZGNR)-based sensor was built utilizing the Atomistic ToolKit Virtual NanoLab (ATK-VNL), and used to detect nitric oxide (NO), nitrogen dioxide (NO2), and ammonia (NH3). The successful adsorption of these gases on the surface of the ZGNR was investigated using adsorption energy (Eads), adsorption distance (D), charge transfer (∆Q), density of states (DOS), and band structure. Among the three gases, the ZGNR showed the highest adsorption energy for NO with −0.273 eV, the smallest adsorption distance with 2.88 Å, and the highest charge transfer with −0.104 e. Moreover, the DOS results reflected a significant increase of the density at the Fermi level due to the improvement of ZGNR conductivity as a result of gas adsorption. The surface of ZGNR was then modified with an epoxy group (-O-) once, then with a hydroxyl group (-OH), and finally with both (-O-) and (-OH) groups in order to improve the adsorption capacity of ZGNR. The adsorption parameters of ZGNR were improved significantly after the modification. The highest adsorption energy was found for the case of ZGNR-O-OH-NO2 with −0.953 eV, while the highest charge transfer was found for the case of ZGNR-OH-NO with −0.146 e. Consequently, ZGNR-OH and ZGNR-O-OH can be considered as promising gas sensors for NO and NO2, respectively.

On the charge transfer between conventional cations: the structures of ternary oxides and chalcogenides of alkali metals

2012 ◽  
Vol 68 (4) ◽  
pp. 364-377
Author(s):  
Angel Vegas
Keyword(s):  
Charge Transfer ◽  
Alkali Metal ◽  
Crystal Structures ◽  
Alkali Metals ◽  
Group 14 ◽  
Zintl Phases ◽  
Partial Structures ◽  
Alkali Atoms ◽  
Group 14 Elements ◽  
Ternary Oxides

The structures of ternary oxides and chalcogenides of alkali metals are dissected in light of the extended Zintl–Klemm concept. This model, which has been successfully extended to other compounds different to the Zintl phases, assumes that crystal structures can be better understood if the cation substructures are contemplated as Zintl polyanions. This implies the occurrence of charge transfer between cations, even if they are of the same kind. In this article, the charge transfer between cations is even more illustrative because the two alkali atoms have different electronegativity, so that the less electropositive alkali metal and the O/S atom always form skeletons characteristic of the group 14 elements. Thus, partial structures of the zincblende-, wurtzite-, PbO- and SrAl2-type are found in the oxides/sulfides. In this work, such an interpretation of the structures remains at a topological level. The analysis also shows that this interpretation is complementary to the model developed by Andersson and Hyde which contemplates the structures as the intergrowth of structural slabs of more simple compounds.

scholarly journals Width of the charge-transfer peak in the SU( N ) impurity Anderson model and its relevance to nonequilibrium transport

2018 ◽  
Vol 97 (4) ◽  
Author(s):  
J. Fernández ◽  
F. Lisandrini ◽  
P. Roura-Bas ◽  
C. Gazza ◽  
A. A. Aligia
Keyword(s):  
Charge Transfer ◽  
Anderson Model ◽  
Nonequilibrium Transport

scholarly journals Гетероструктура 2D SiC/Si: электронные состояния и адсорбционная способность

2020 ◽  
Vol 54 (7) ◽  
pp. 663
Author(s):  
С.Ю. Давыдов ◽  
А.В. Зубов
Keyword(s):  
Silicon Carbide ◽  
Charge Transfer ◽  
Alkali Metal ◽  
Adsorption Energy ◽  
Silicon Substrate ◽  
Silicon Surface ◽  
Single Layer ◽  
Halogen Atoms ◽  
Metal Atoms

Abstract A model of a heterostructure consisting of a silicon-carbide single layer formed on a massive silicon substrate is proposed. The problem of the adsorption of alkali metal atoms and halogen atoms on the carbon and silicon surface atoms of a 2D SiC/Si heterostructure is considered. Analytical estimates for charge transfer and the adsorption energy are reported.

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