2005
DOI: 10.1002/pssc.200460549
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Electronic structure of the KCl and AgCl nanocrystals with edge dislocations

Abstract: The electron structure of a relaxed nanocrystals of KCl, AgCl, and AgCl:I with an edge dislocation was calculated in the tight-binding approximation using cluster approach, in frame of band theory, and by recursion method. According to our calculation data for KCl and AgCl nanocrystals, there are occupied energy levels above top of valence band of ideal crystal with the largest splitting off levels about 0.1 -0.2 eV for KCl and AgCl. We did not obtain any dislocation local levels under bottom of conduction ban… Show more

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Cited by 10 publications
(5 citation statements)
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“…It is to be noted that thermodynamic analysis suggests that dislocations and stacking faults should be unstable in nanoparticles with respect to diffusion to the surface and annihilation. However, such defects may be retained by kinetic factors; for example, association with large scale shape features derived from the assembly of smaller nanoparticles precursors [41][42][43][44], or be trapped at nanoparticles grain boundaries. The existence of dislocations in ZnS nanoparticles has also been reported [45,46].…”
Section: Mechanism Of the Elastico ML Of Zns:mn Nanoparticlesmentioning
confidence: 99%
“…It is to be noted that thermodynamic analysis suggests that dislocations and stacking faults should be unstable in nanoparticles with respect to diffusion to the surface and annihilation. However, such defects may be retained by kinetic factors; for example, association with large scale shape features derived from the assembly of smaller nanoparticles precursors [41][42][43][44], or be trapped at nanoparticles grain boundaries. The existence of dislocations in ZnS nanoparticles has also been reported [45,46].…”
Section: Mechanism Of the Elastico ML Of Zns:mn Nanoparticlesmentioning
confidence: 99%
“…The liberation of holes from VK-centres or impurities can also be sensitized by dislocations [327]. The existence of dislocation induced bands (DIBs) in the band gap is not always valid, for example such DIBs are absent in the band gap of KCl and NaCl as predicted by quantum chemical calculations [328]. The energy difference between the F-centre levels and DIBs as claimed in temperature dependent ML is actually associated with the thermal activation energy of the movement of dislocations [329].…”
Section: Proposed Mechanism and Modelsmentioning
confidence: 99%
“…It is to be noted that thermodynamic analysis suggests that dislocations and stacking faults should be un-stable in nanoparticles with respect to diffusion to the surface and annihilation. However, such defects may be retained by kinetic factors; for example, association with large scale shape features derived from the assembly of smaller nanoparticles precursors [44][45][46][47], or be trapped at nanoparticles grain boundaries. The existence of dislocations in ZnS nanoparticles has also been reported [48,49].…”
Section: Mechanism Of the Eml Of Zns:mn Nanoparticlesmentioning
confidence: 99%