pi adsorption of ethene on to the {111} surface of copper: A periodic ab initio study of the effect of k-point sampling on the energy, atomic and electronic structure

Engineering & Materials Science

• Electronic structure 100%
• Adsorption 65%
• Copper 54%
• Molecules 52%
• Sampling 47%
• Electronic states 43%
• Vibrational spectra 42%
• Density functional theory 20%
• Carrier concentration 19%
• Phase structure 17%
• Geometry 8%
• Gases 7%

Chemical Compounds

• Ethene 74%
• Sampling 55%
• Electronic State 49%
• Adsorption Energy 34%
• Adsorption 33%
• Vibrational Frequency 32%
• Energy 31%
• Molecule 23%
• Surface 21%
• Slab Like Crystal 19%
• Electron Density 15%
• Molecular Cluster 10%
• Density Functional Theory 10%

Physics & Astronomy

• atomic structure 67%
• sampling 56%
• adsorption 51%
• electronic structure 50%
• copper 48%
• molecules 28%
• energy 19%
• electronics 13%
• attraction 13%
• slabs 11%
• vapor phases 10%
• density functional theory 10%
• gradients 8%
• sensitivity 7%
• geometry 7%
• interactions 5%