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

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