Role of dispersive interactions in the CO adsorption on MgO(001): periodic B3LYP calculations augmented with an empirical dispersion term

被引：58

作者：

Civalleri, Bartolomeo ^{[1
,2
]}

Maschio, Lorenzo ^{[1
,2
]}

Ugliengo, Piero ^{[1
,2
]}

Zicovich-Wilson, Claudio M. ^{[3
]}

机构：

[1] UdR Torino, Dipartimento Chim IFM, NIS Ctr Excellence, Turin, Italy

[2] UdR Torino, INSTM Mat Sci & Technol Natl Consortium, Turin, Italy

[3] Univ Autonoma Estado Morelos, Fac Ciencias, Cuernavaca 62210, Morelos, Mexico

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2010年 / 12卷 / 24期

关键词：

DENSITY-FUNCTIONAL THEORY; HARTREE-FOCK GRADIENTS; NONCOVALENT INTERACTIONS; CELL PARAMETER; COMPLEXES; SYSTEMS; CRYSTALS; SURFACES; RANGE; APPLICABILITY;

D O I：

10.1039/c001192d

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：

Empirically dispersion corrected B3LYP method (i.e. B3LYP-D) is demonstrated to give excellent results for structure, adsorption energy and vibrational frequency shift for the CO molecule adsorbed on the MgO(001) surface, a system considered a challenge for current density functional methods. A periodic approach was adopted to model the interaction using a three-layer slab model. For the B3LYP-D* method an interaction energy of -13.1 kJ mol(-1) is computed at low-coverage in very good agreement with experimental evidence (-12.6 kJ mol(-1)) as well as a positive CO vibrational shift of 10 cm(-1) to be compared with the experimental value of 14 cm(-1).

引用

页码：6382 / 6386

页数：5

共 52 条

[1] 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

[2] 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

[3] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[4] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[5] 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-&

[6] The interplay of van der Waals and weak chemical forces in the adsorption of salicylic acid on NaCl(001) [J].

Chen, Wei ;

Tegenkamp, Christoph ;

Pfnuer, Herbert ;

Bredow, Thomas .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2009, 11 (41) :9337-9340

[7] Hartree-Fock geometry optimisation of periodic systems with the CRYSTAL code [J].

Civalleri, B ;

D'Arco, P ;

Orlando, R ;

Saunders, VR ;

Dovesi, R .

CHEMICAL PHYSICS LETTERS, 2001, 348 (1-2) :131-138

[8]

CIVALLERI B, 2009, UNPUB

[9] B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals [J].

Civalleri, Bartolomeo ;

Zicovich-Wilson, Claudio M. ;

Valenzano, Loredana ;

Ugliengo, Piero .

CRYSTENGCOMM, 2008, 10 (04) :405-410

[10] Assessing the performance of recent density functionals for bulk solids [J].

Csonka, Gabor I. ;

Perdew, John P. ;

Ruzsinszky, Adrienn ;

Philipsen, Pier H. T. ;

Lebegue, Sebastien ;

Paier, Joachim ;

Vydrov, Oleg A. ;

Angyan, Janos G. .

PHYSICAL REVIEW B, 2009, 79 (15)

← 1 2 3 4 5 6 →