Computational investigation of van der Waals corrections in the adsorption properties of molecules on the Cu(111) surface

Here, we report a computational investigation on the role of the most common van der Waals (vdW) corrections (D2, D3, D3(BJ), TS, TS+SCS, TS+HI, and dDsC) employed in density functional theory (DFT) calculations within local and semilocal exchange-correlation functionals to improve the description o...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2022-08, Vol.24 (34), p.2294-232
Hauptverfasser:	Bartaquim, Eduardo O, Bezerra, Raquel C, Bittencourt, Albert F. B, Da Silva, Juarez L. F
Format:	Artikel
Sprache:	eng
Schlagworte:	Adsorption Bulk modulus Carbon dioxide Chemisorption Density functional theory Elastic properties Interlayers Mechanical properties Methane Modulus of elasticity Shear modulus Solid surfaces Surface chemistry Surface energy Work functions
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