van der Waals Corrected Density Functional Calculations of the Adsorption of Benzene on the Cu (111) Surface
被引:12
作者:
Carter, Damien J.
论文数: 0引用数: 0
h-index: 0
机构:
Curtin Univ, Dept Chem, Perth, WA 6845, Australia
Curtin Univ, Nanochem Res Inst, Perth, WA 6845, AustraliaCurtin Univ, Dept Chem, Perth, WA 6845, Australia
Carter, Damien J.
[1
,2
]
Rohl, Andrew L.
论文数: 0引用数: 0
h-index: 0
机构:
Curtin Univ, Dept Chem, Perth, WA 6845, Australia
Curtin Univ, Nanochem Res Inst, Perth, WA 6845, AustraliaCurtin Univ, Dept Chem, Perth, WA 6845, Australia
Rohl, Andrew L.
[1
,2
]
机构:
[1] Curtin Univ, Dept Chem, Perth, WA 6845, Australia
[2] Curtin Univ, Nanochem Res Inst, Perth, WA 6845, Australia
vdW-DF;
vdW-DF2;
van der Waals;
copper surfaces;
benzene;
HOLE DIPOLE-MOMENT;
METAL-SURFACES;
ACCURATE DESCRIPTIONS;
NONBOND INTERACTIONS;
ENERGIES;
CU(111);
1ST-PRINCIPLES;
TRANSITION;
THERMOCHEMISTRY;
COMPLEXES;
D O I:
10.1002/jcc.23745
中图分类号:
O6 [化学];
学科分类号:
0703 ;
摘要:
We investigate the performance of several van der Waals (vdW) functionals at calculating the interactions between benzene and the copper (111) surface, using the local orbital approach in the SIESTA code. We demonstrate the importance of using surface optimized basis sets to calculate properties of pure surfaces, including surface energies and the work function. We quantify the errors created using (3 x 3) supercells to study adsorbate interactions using much larger supercells, and show non-negligible errors in the binding energies and separation distances. We examine the eight high-symmetry orientations of benzene on the Cu (111) surface, reporting the binding energies, separation distance, and change in work function. The optimized vdW-DF(optB88-vdW) functional provides superior results to the vdW-DF(revPBE) and vdW-DF2(rPW86) functionals, and closely matches the experimental and experimentally deduced values. This work demonstrates that local orbital methods using appropriate basis sets combined with a vdW functional can model adsorption between metal surfaces and organic molecules.
机构:
Fritz Haber Inst Max Planck Gesell, D-14195 Berlin, GermanyCIC Energigune, Minano 01510, Alava, Spain
Liu, Wei
;
Michaelides, Angelos
论文数: 0引用数: 0
h-index: 0
机构:
UCL, London Ctr Nanotechnol, Thomas Young Ctr, London WC1E 6BT, England
UCL, Dept Chem, London WC1E 6BT, EnglandCIC Energigune, Minano 01510, Alava, Spain
Michaelides, Angelos
;
Tkatchenko, Alexandre
论文数: 0引用数: 0
h-index: 0
机构:
Fritz Haber Inst Max Planck Gesell, D-14195 Berlin, GermanyCIC Energigune, Minano 01510, Alava, Spain
机构:
Fritz Haber Inst Max Planck Gesell, D-14195 Berlin, GermanyCIC Energigune, Minano 01510, Alava, Spain
Liu, Wei
;
Michaelides, Angelos
论文数: 0引用数: 0
h-index: 0
机构:
UCL, London Ctr Nanotechnol, Thomas Young Ctr, London WC1E 6BT, England
UCL, Dept Chem, London WC1E 6BT, EnglandCIC Energigune, Minano 01510, Alava, Spain
Michaelides, Angelos
;
Tkatchenko, Alexandre
论文数: 0引用数: 0
h-index: 0
机构:
Fritz Haber Inst Max Planck Gesell, D-14195 Berlin, GermanyCIC Energigune, Minano 01510, Alava, Spain