Electrical Conductivity of Delithiated Lithium Cobalt Oxides: Conductive Atomic Force Microscopy and Density Functional Theory Study

2019 ◽  
Vol 123 (29) ◽  
pp. 17703-17710 ◽  
Author(s):  
Hyosik Kang ◽  
Jaehan Lee ◽  
Thomas Rodgers ◽  
Jae-Hyun Shim ◽  
Sanghun Lee
Keyword(s):  
Electrical Conductivity ◽  
Density Functional Theory ◽  
Density Functional ◽  
Cobalt Oxides ◽  
Density Functional Theory Study ◽  
Conductive Atomic Force Microscopy ◽  
Functional Theory ◽  
Force Microscopy ◽  
Atomic Force ◽  
Lithium Cobalt

Subatomic Resolution in Noncontact Atomic Force Microscopy: Electron Cloud Interactions or Harmonics Processing Artifacts?

2012 ◽  
Author(s):  
C. Alan Wright ◽  
Santiago D. Solares
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Electron Cloud ◽  
Computational Method ◽  
Functional Theory ◽  
Force Microscopy ◽  
Atomic Force ◽  
Imaging Artifacts ◽  
The Individual ◽  
Tungsten Tip

In 2004 Hembacher et al. [Science 305, 380–383 (2004)] reported higher harmonics AFM images of a graphite surface acquired using a tungsten tip which revealed subatomic features. These features were interpreted as the signature of electron bonding lobes at the tip apex atom. We recently applied a computational method based on density functional theory to simulate the images of Hembacher et al. and found that features of subatomic size can indeed be observed under ideal conditions. However, a number of important questions remain open, the most significant of which concerns signal processing. Here we continue our bottom-up analysis by exploring the effects of harmonics processing on the images obtained. Our simulations suggest that there are no imaging artifacts inherent to the filtering process used but that harmonics averaging is not an appropriate method for enhancing subatomic contrast due to variations in the harmonics ratios across the surface. Instead, a promising approach may be the individual mapping of the first two harmonics, which are expected to dominate the contrast under the conditions studied by Hembacher et al.

scholarly journals PH3 and AsH3 Adsorption Through Pristine and Stone-Wales Defected Zinc Oxide Nanosheets: A Density Functional Theory Study

2021 ◽  
Author(s):  
Mohammad Reza Poor Heravi
Keyword(s):  
Electrical Conductivity ◽  
Density Functional Theory ◽  
Zinc Oxide ◽  
Electronic Properties ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Density Functional Theory Computations ◽  
Homo Lumo ◽  
Zinc Oxide Nanosheets

Abstract The adsorption of the XH3 (X = As or P) molecules were explored onto a pure and Stone-wales defected ZnONS (SW ZnONS) through density functional theory computations. As XH3 approaches the pure ZnONS their adsorption releases -3.7 to -7.6 kcal/mol, indicating a physisorption. Also, the electronic properties of the nanosheet do not change significantly. But when AsH3 approaches SW ZnONS, its adsorption releases -23.3 kcal/mol, and electronic analysis showed that the SW ZnONS HOMO/LUMO gap reduces about ~ -27.1% and the electrical conductivity increases significantly. Therefore, the SW ZnONS can generate electrical signals when the AsH3 molecule approaches, being a hopeful sensor. τ value which calculated for the desorption of AsH3 from the surface of the SW ZnONS is 9.5 s. This indicates that the SW ZnONS has the advantage of having a short τ as a sensor for AsH3 detection.

Theoretical investigation on the interaction between RhIII octaethylporphyrin and a graphite basal surface: a comparison study of DFT, DFT-D, and AFM

2018 ◽  
Vol 20 (30) ◽  
pp. 20235-20246 ◽  
Author(s):  
Kohei Tada ◽  
Yasushi Maeda ◽  
Hiroyuki Ozaki ◽  
Shingo Tanaka ◽  
Shin-ichi Yamazaki
Keyword(s):  
Density Functional Theory ◽  
Atomic Force Microscopy ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Comparison Study ◽  
Basal Surface ◽  
Functional Theory ◽  
Force Microscopy ◽  
Atomic Force

Using density functional theory based calculations and atomic-force-microscopy observations, we investigated the interaction between [RhIII(OEP)(Cl)] (OEP = octaethylporphyrin) and a graphite basal surface, and the electronic structure of [RhIII(OEP)(Cl)]/graphite.

scholarly journals Diacetylene polymerization on a bulk insulator surface

2017 ◽  
Vol 19 (23) ◽  
pp. 15172-15176 ◽  
Author(s):  
A. Richter ◽  
V. Haapasilta ◽  
C. Venturini ◽  
R. Bechstein ◽  
A. Gourdon ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Atomic Force Microscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Insulator Surface ◽  
Force Microscopy ◽  
Atomic Force ◽  
Microscopy Images

Atomic force microscopy images and density-functional theory calculations elucidate on-surface diacetylene polymerization on the bulk insulator surface of calcite.

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