Real-space pseudopotential calculations for simulating noncontact atomic force microscopy images
| Autor: | Dingxin Fan, James R. Chelikowsky, Yuki Sakai |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Materials science
Atomic force microscopy Process Chemistry and Technology High resolution 02 engineering and technology 021001 nanoscience & nanotechnology 01 natural sciences Molecular physics Surfaces Coatings and Films Electronic Optical and Magnetic Materials Pseudopotential chemistry.chemical_compound chemistry 0103 physical sciences Materials Chemistry Molecule Density functional theory Electrical and Electronic Engineering 010306 general physics 0210 nano-technology Instrumentation Perylene |
| Zdroj: | Journal of Vacuum Science & Technology B. 36:04H102 |
| ISSN: | 2166-2754 2166-2746 |
| Popis: | Noncontact atomic force microscopy (nc-AFM) with a CO-functionalized tip yields high resolution images under many situations. However, nc-AFM images are sometimes difficult to interpret when visualizing polycyclic aromatic hydrocarbons. The authors employ real-space pseudopotentials constructed using density functional theory to simulate nc-AFM images of benzene and dibenzo(cd,n)naphtho(3,2,1,8-pqra)perylene molecules with selected probe tips (such as CO, H2, N2, Br, and CH2O). The selected tips provide accurate simulations, save for the tip functionalized with a Br atom. The authors find contrast inversion with CO and N2 tips at small tip heights and image distortion with the CH2O tip.Noncontact atomic force microscopy (nc-AFM) with a CO-functionalized tip yields high resolution images under many situations. However, nc-AFM images are sometimes difficult to interpret when visualizing polycyclic aromatic hydrocarbons. The authors employ real-space pseudopotentials constructed using density functional theory to simulate nc-AFM images of benzene and dibenzo(cd,n)naphtho(3,2,1,8-pqra)perylene molecules with selected probe tips (such as CO, H2, N2, Br, and CH2O). The selected tips provide accurate simulations, save for the tip functionalized with a Br atom. The authors find contrast inversion with CO and N2 tips at small tip heights and image distortion with the CH2O tip. |
| Databáze: | OpenAIRE |
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