期刊
MOLECULAR SIMULATION
卷 43, 期 5-6, 页码 327-345出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/08927022.2016.1258465
关键词
Density functional theory; Hubbard U; surface science; super cell generation; transition metals; porphyrins
资金
- National Science Foundation [ECCS-1449291]
- MIT energy initiative
- Burroughs-Wellcome Fund
First-principles simulation has played an ever-increasing role in the discovery and interpretation of the chemical properties of surface-adsorbate interactions. Nevertheless, key challenges remain for the computational chemist wishing to study surface chemistry: modelling the full extent of experimental conditions, managing computational cost, minimising human effort in simulation set-up and maximising accuracy. This article introduces new tools for streamlining surface chemistry simulation set-up and reviews some of the challenges in first-principles, density functional theory (DFT) simulation of surface phenomena. Furthermore, we provide a worked example of Co tetraphenylporphyrin on Au(111) in which we analyse electronic and energetic properties with semi-local DFT and compare to predictions made from hybrid functional and the so-called DFT+U correction. Through both review and the worked example, we aim to provide a pedagogical introduction to the challenges and the insight that first-principles simulation can provide in surface chemistry.
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