Tuning dispersion correction in DFT-D2 for metal-molecule interactions: A tailored reparameterization strategy for the adsorption of aromatic systems on Ag(111)

被引：13

作者：

Schiavo, Eduardo ^{[1
]}

Munoz-Garcia, Ana B. ^{[2
]}

Barone, Vincenzo ^{[3
]}

Vittadini, Andrea ^{[4
,5
]}

Casarin, Maurizio ^{[6
]}

Forrer, Daniel ^{[4
,5
]}

Pavone, Michele ^{[1
]}

机构：

[1] Univ Napoli Federico II, Dipartimento Sci Chim, Comp Univ,Monte SantAngelo Via Cintia 21, I-80126 Naples, Italy

[2] Univ Napoli Federico II, Dipartimento Fis Ettore Pancini, Comp Univ,Monte SantAngelo Via Cintia 21, I-80126 Naples, Italy

[3] Scuola Normale Super Pisa, Piazza Cavalieri 7, I-56126 Pisa, Italy

[4] ICMATE, CNR, Via Marzolo 1, I-35131 Padua, Italy

[5] INSTM, Via Marzolo 1, I-35131 Padua, Italy

[6] Univ Padua, Dipartimento Sci Chim, Via Marzolo 1, I-35131 Padua, Italy

来源：

CHEMICAL PHYSICS LETTERS | 2018年 / 693卷

关键词：

DENSITY-FUNCTIONAL THEORY; GENERALIZED GRADIENT APPROXIMATION; BENZENE; ENERGIES; 1ST-PRINCIPLES; STATES;

D O I：

10.1016/j.cplett.2018.01.005

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Common local and semi-local density functionals poorly describe the molecular physisorption on metal surfaces due to the lack of dispersion interactions. In the last decade, several correction schemes have been proposed to amend this fundamental flaw of Density Functional Theory. Using the prototypical case of aromatic molecules adsorbed on Ag(1 1 1), we discuss the accuracy of different dispersion-correction methods and present a reparameterization strategy for the simple and effective DFT-D2. For the adsorption of different aromatic systems on the same metallic substrate, good results at feasible computational costs are achieved by means of a fitting procedure against MP2 data. (C) 2018 Elsevier B.V. All rights reserved.

引用

页码：28 / 33

页数：6

共 49 条

[1] Density functional theory with modified dispersion correction for metals applied to molecular adsorption on Pt(111) [J].

Andersson, M. P. .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2016, 18 (28) :19118-19122

[2]

[Anonymous], 1973, Crystal Structures

[3] Density functional theory including dispersion corrections for intermolecular interactions in a large benchmark set of biologically relevant molecules [J].

Antony, Jens ;

Grimme, Stefan .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2006, 8 (45) :5287-5293

[4] The interaction of C6H6 and C6H12 with noble metal surfaces:: Electronic level alignment and the origin of the interface dipole -: art. no. 184109 [J].

Bagus, PS ;

Hermann, K ;

Wöll, C .

JOURNAL OF CHEMICAL PHYSICS, 2005, 123 (18)

[5] Role and Effective Treatment of Dispersive Forces in Materials: Polyethylene and Graphite Crystals as Test Cases [J].

Barone, Vincenzo ;

Casarin, Maurizio ;

Forrer, Daniel ;

Pavone, Michele ;

Sambi, Mauro ;

Vittadini, Andrea .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2009, 30 (06) :934-939

[6] Dipole correction for surface supercell calculations [J].

Bengtsson, L .

PHYSICAL REVIEW B, 1999, 59 (19) :12301-12304

[7] van der Waals forces in density functional theory: a review of the vdW-DF method [J].

Berland, Kristian ;

Cooper, Valentino R. ;

Lee, Kyuho ;

Schroeder, Elsebeth ;

Thonhauser, T. ;

Hyldgaard, Per ;

Lundqvist, Bengt I. .

REPORTS ON PROGRESS IN PHYSICS, 2015, 78 (06)

[8] Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional [J].

Berland, Kristian ;

Hyldgaard, Per .

PHYSICAL REVIEW B, 2014, 89 (03)

[9] Adsorption of benzene on copper, silver, and gold surfaces [J].

Bilic, Ante ;

Reimers, Jeffrey R. ;

Hush, Noel S. ;

Hoft, Rainer C. ;

Ford, Michael J. .

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2006, 2 (04) :1093-1105

[10] CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].

BOYS, SF ;

BERNARDI, F .

MOLECULAR PHYSICS, 1970, 19 (04) :553-&

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