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

Autor:	Juarez L. F. Da Silva, Eduardo O. Bartaquim, Albert Frederico Barbosa Bittencourt, Raquel Costabile Bezerra
Rok vydání:	2022
Předmět:	General Physics and Astronomy COMPUTAÇÃO APLICADA Physical and Theoretical Chemistry
Zdroj:	Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual) Universidade de São Paulo (USP) instacron:USP
ISSN:	1463-9084
Popis:	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 of the interaction between molecular species and solid surfaces. For this, we selected several molecular model systems, namely, the adsorption of small molecules (CH
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::da2e0f689772140dfd55cdfb3ac7ce5a https://pubmed.ncbi.nlm.nih.gov/35979742 Zobrazit plný text záznamu