Water-calcite (104) surface interactions using first-principles simulations

2022 ◽  
Vol 161 ◽  
pp. 110394
Author(s):  
Junais Habeeb Mokkath
2014 ◽  
Vol 16 (27) ◽  
pp. 14096-14107 ◽  
Author(s):  
Bhaskar Chilukuri ◽  
Ursula Mazur ◽  
K. W. Hipps

Implication of dispersion interactions on geometric, adsorption and electronic properties of porphyrin monolayer on conductive surfaces using density functional theory.


2010 ◽  
Vol 21 (01) ◽  
pp. 97-106
Author(s):  
ETHEM AKTÜRK ◽  
OĞUZ GÜLSEREN ◽  
HANDAN ARKIN ◽  
TARIK ÇELIK

The adsorption of alanine dipeptide on a Si (100)-2 × 1 asymmetric surface is studied by using pseudopotential plane wave approach based on Density Functional Theory (DFT). Adsorption energies for different surface sites of various conformations are calculated and the groove site is found to be energetically most favorable. We observed that the molecule-surface interactions might modify surface reconstruction: asymmetric surface dimers reconstruct to asymmetric dimers in opposite directions doubling the surface periodicity, which in turn gives the surface metallic properties.


Author(s):  
W. Lo ◽  
J.C.H. Spence ◽  
M. Kuwabara

Work on the integration of STM with REM has demonstrated the usefulness of this combination. The STM has been designed to replace the side entry holder of a commercial Philips 400T TEM. It allows simultaneous REM imaging of the tip/sample region of the STM (see fig. 1). The REM technique offers nigh sensitivity to strain (<10−4) through diffraction contrast and high resolution (<lnm) along the unforeshortened direction. It is an ideal technique to use for studying tip/surface interactions in STM.The elastic strain associated with tunnelling was first imaged on cleaved, highly doped (S doped, 5 × 1018cm-3) InP(110). The tip and surface damage observed provided strong evidence that the strain was caused by tip/surface contact, most likely through an insulating adsorbate layer. This is consistent with the picture that tunnelling in air, liquid or ordinary vacuum (such as in a TEM) occurs through a layer of contamination. The tip, under servo control, must compress the insulating contamination layer in order to get close enough to the sample to tunnel. The contaminant thereby transmits the stress to the sample. Elastic strain while tunnelling from graphite has been detected by others, but never directly imaged before. Recent results using the STM/REM combination has yielded the first direct evidence of strain while tunnelling from graphite. Figure 2 shows a graphite surface elastically strained by the STM tip while tunnelling (It=3nA, Vtip=−20mV). Video images of other graphite surfaces show a reversible strain feature following the tip as it is scanned. The elastic strain field is sometimes seen to extend hundreds of nanometers from the tip. Also commonly observed while tunnelling from graphite is an increase in the RHEED intensity of the scanned region (see fig.3). Debris is seen on the tip and along the left edges of the brightened scan region of figure 4, suggesting that tip abrasion of the surface has occurred. High resolution TEM images of other tips show what appear to be attached graphite flakes. The removal of contamination, possibly along with the top few layers of graphite, seems a likely explanation for the observed increase in RHEED reflectivity. These results are not inconsistent with the “sliding planes” model of tunnelling on graphite“. Here, it was proposed that the force due to the tunnelling probe acts over a large area, causing shear of the graphite planes when the tip is scanned. The tunneling current is then modulated as the planes of graphite slide in and out of registry. The possiblity of true vacuum tunnelling from the cleaned graphite surface has not been ruled out. STM work function measurements are needed to test this.


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