A computational study of the insertion of Li, Na, and Mg atoms into Si(111) nanosheets

A computational study of the insertion of Li, Na, and Mg atoms into Si(111) nanosheets

Based on first principles calculations, we study the interaction of metal atoms (Li, Na, and Mg) with Si(111) nanosheets of different thicknesses. We show that the chemistry of the interactions is sensitive to both the nanosheet thickness and the dopant–surface distance. Both Li and Na atoms adsorb...

Saved in:

書目詳細資料
Main Authors:	Manzhos, Sergei, Kulish, Vadym V., Tan, Teck L., Malyi, Oleksandr I.
其他作者:	School of Materials Science & Engineering
格式:	Article
語言:	English
出版:	2013
在線閱讀:	https://hdl.handle.net/10356/106115 http://hdl.handle.net/10220/16646
標簽:	添加標簽沒有標簽, 成為第一個標記此記錄!

相似書籍

A computational study of Na behavior on graphene
由: Malyi, Oleksandr I., et al.
出版: (2016)

Controlling Na diffusion by rational design of Si-based layered architectures
由: Kulish, Vadym V., et al.
出版: (2014)

Insertion energetics of lithium, sodium, and magnesium in crystalline and amorphous titanium dioxide: A comparative first-principles study
由: Legrain Fleur, et al.
出版: (2016)

Highly accurate local pseudopotentials of Li, Na, and Mg for orbital free density functional theory
由: Legrain F., et al.
出版: (2016)

COMPARATIVE COMPUTATIONAL STUDIES OF LI, NA, AND MG INSERTION IN ELEMENTAL GROUP IV MATERIALS AND OXIDES: MATERIAL CHOICES FOR POST-LITHIUM BATTERIES
由: LEGRAIN FLEUR, CORNELIE, GRACIETTE
出版: (2016)

Insertion of mono- vs. Bi- vs. trivalent atoms in prospective active electrode materials for electrochemical batteries: An ab initio perspective
由: Kulish, V.V, et al.
出版: (2020)

Enhanced Li adsorption and diffusion in single-walled silicon nanotubes : an ab initio study
由: Kulish, Vadym V., et al.
出版: (2014)

First principles study on silicon nanostructures as potential anode materials for Li-ion batteries
由: Vadym Kulish
出版: (2013)

Dopant–dopant interactions in beryllium doped indium gallium arsenide: An ab initio study
由: Kulish, Vadym, et al.
出版: (2018)

A computational study of the effect of alloying additions on the stability of Ni/c-ZrO2 interfaces
由: Malyi, Oleksandr I., et al.
出版: (2013)

The interaction of C 60 with Si(111) and Co/Si(111)
由: Zilani, M.A.K., et al.
出版: (2014)

Nanoporous LiMn2O4 nanosheets with exposed {111} facets as cathodes for highly reversible lithium-ion batteries
由: Sun, W., et al.
出版: (2014)

Density functional theory study of sulfur tolerance of copper : new copper–sulfur phase diagram
由: Malyi, Oleksandr I., et al.
出版: (2013)

Formation and migration of oxygen and zirconium vacancies in cubic zirconia and zirconium oxysulfide
由: Kulish, Vadym V., et al.
出版: (2013)

C-axis-textured LiNbO3 thin films on Si (111) substrates
由: Cheng, S.D., et al.
出版: (2014)

Vibrational properties of hydrogen atom adsorbed on Cu(111) and on Ir(111) surfaces
由: Nobuhara, Kunihiro, et al.
出版: (2004)

Environment of the Pbcenter at the Si(111)/oxide interface
由: Ong, C.K., et al.
出版: (2014)

Reactive epitaxy of Co nanoparticles on (111)Si
由: Yeadon, M., et al.
出版: (2014)

Understanding doping strategies in the design of organic electrode materials for Li and Na ion batteries: An electronic structure perspective
由: Lüder, J, et al.
出版: (2020)

Surface-initiated atom transfer radical polymerization from halogen-terminated Si(111) (Si-X, X = Cl, Br) surfaces for the preparation of well-defined polymer-Si hybrids
由: Xu, F.J., et al.
出版: (2014)

Formation and stability of Ni(Pt) silicide on(100)Si and (111)Si
由: Mangelinck, D., et al.
出版: (2014)

Reduction of amplitude and wavelength of Friedel oscillation on Na(111) surface
由: Sun, Y.Y., et al.
出版: (2014)

COMPUTATIONAL STUDIES OF ORGANIC ELECTRODE MATERIALS FOR LI AND NA ION BATTERIES
由: CHEN YINGQIAN
出版: (2017)

Epitaxial growth of ZnO film on Si(111) with CeO 2(111) as buffer layer
由: Wong, T.I., et al.
出版: (2014)

Binding and structure of acetonitrile on Si(111)-7 × 7
由: Tao, F., et al.
出版: (2014)

Dissociative adsorption of pyrrole on Si(111)-(7×7)
由: Yuan, Z.L., et al.
出版: (2014)

Magnetic properties of ultrathin Co films on Si (111)
由: Xu, H., et al.
出版: (2014)

Chemisorption of fluorine and chlorine on a Si(111) surface
由: Ong, C.K., et al.
出版: (2014)

Studies of chemisorbed tetracene on Si(111)-7×7
由: Yong, K.S., et al.
出版: (2014)

Anatase TiO2 nanosheet : an ideal host structure for fast and efficient lithium insertion/extraction
由: Chen, Jun Song, et al.
出版: (2013)

Quantum states of hydrogen atom motion on the Pd(111) surface and in the subsurface
由: Ozawa, Nobuki, et al.
出版: (2007)

Computational Study of Properties and Behavior Diatomic l.li.Iolecule Period II with Hydrogen Atom and without Hydrogen Atom
由: Hakim, Lukman

A computational study of adsorption and vibrations of UF6 on graphene derivatives: Conditions for 2D enrichment
由: Koh, Yangwei, et al.
出版: (2016)

Covalent immobilization of glucose oxidase on well-defined poly(glycidyl methacrylate)-Si(111) hybrids from surface-initiated atom-transfer radical polymerization
由: Xu, F.J., et al.
出版: (2014)

Nucleation of cobalt silicide islands on Si(111)-7 × 7
由: Zilani, M.A.K., et al.
出版: (2014)

Stereo-selective binding of chlorobenzene on Si(111)-7×7
由: Cao, Y., et al.
出版: (2014)

Attachment chemistry of organic molecules on Si(111)-7 × 7
由: Tao, F., et al.
出版: (2014)

Binding of glycine and L-cysteine on Si(111)-7×7
由: Huang, J.Y., et al.
出版: (2014)

STM studies of adsorbates on SI(111)-7x7
由: YANG LEI
出版: (2010)

Anomalous strain dependent effective masses in (111) Si nanowires
由: Peng, G.W., et al.
出版: (2014)