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    Wyświetlanie 1-5 z 5
    Tytuł:
    Enhancing ion emission : insights from molecular dynamics and Monte Carlo simulations
    Autorzy:
    Postawa, Zbigniew
    Louerdi, Soukaina
    Kański, Michał
    Opis:
    Gas cluster ion beam (GCIB) guns have found several applications in science and industry, such as surface smoothing or depth profiling and surface analysis in conjunction with secondary ion mass spectrometry (SIMS). The former application is severely hindered by the low amount of ejected secondary ions, which can be boosted by more than an order of magnitude by properly selecting the size of cluster projectiles and changing their constituent particles from argon to water. The mechanism of this phenomenon is still unknown. By combining molecular dynamics (MD) and Monte Carlo (MC) simulations with experimental results, we posit that the increase in ion yield can be attributed to proton transfer in long-lived complexes of sample molecules and hydronium (H3O$^{+}$) ion from the projectile. The number of molecule–water complexes formed in simulations is directly proportional to the experimental signal intensity, with a small deviation for projectiles containing more than 7000 water molecules.
    Dostawca treści:
    Repozytorium Uniwersytetu Jagiellońskiego
    Artykuł
    Tytuł:
    Effect of kinetic energy and angle of incidence on sputtering of P3HT by low-energy Ar projectiles
    Autorzy:
    Kański, Michał
    Postawa, Zbigniew
    Mouhib, Taoufiq
    Louerdi, Soukaina
    Opis:
    Molecular dynamics computer simulations investigate the effect of kinetic energy and impact angle on the sputtering process of poly(3-hexylthiophene) (P3HT) induced by Ar projectiles. The influence of these parameters on the projectile penetration depth, efficiency of particle ejection, as well as chemical and structural damage is probed. The observed variations can be attributed to an interplay between the depth of deposited energy near the bombarded surface and the amount of primary kinetic energy carried away by backscattered projectiles. The scope of damage is predominantly restricted to the depth of the projectile’s penetration, depending on the square root of the primary kinetic energy and the cosine of the impact angle. However, additional damage induced by collisions with energized sample atoms is also observed. Projectiles that remain in the sample tend to agglomerate at the interlayer spacings. The chemical damage is predominantly created in the alkyl chain. The implications of the current work for the SIMS/SNMS analysis of P3HT by low-energy Ar projectiles are discussed.
    Dostawca treści:
    Repozytorium Uniwersytetu Jagiellońskiego
    Artykuł
    Tytuł:
    Sputtering behavior of P3HT under low-energy monoatomic projectile bombardment : insights from molecular dynamics simulations
    Autorzy:
    Kański, Michał
    Louerdi, Soukaina
    Mouhib, Taoufiq
    Postawa, Zbigniew
    Opis:
    Molecular dynamic computer simulations have been employed to investigate the sputtering process of multilayer poly(3-hexylthiophene) (P3HT) with a layered structure arranged in the Z-direction deposited on a silicon substrate. The sputtering process was induced by low-energy He, Ar, and Xe projectiles. The sputtering yield volume, mass spectra, and structural and chemical damages induced in the bombarded systems are probed depending on the type of projectile and the thickness of the organic overlayer. While most studies are performed with a 500 eV primary kinetic energy and an impact angle of 45°, the effect of these two parameters on the sputtering yield is investigated for the Ar projectile. The main goal is to elucidate the influence of various primary beam properties on the sputtering process and structural and chemical damages occurring in P3HT. The implications of the present results for the chemical analysis of P3HT by secondary ion mass spectrometry (SIMS) or secondary neutral mass spectrometry (SNMS) and low-energy atomic projectiles are discussed. It has been found that the sputtering yield volume is the largest for Ar and the smallest for He. The yield does not depend on the organic overlayer thickness within the computational uncertainty. The number of ejected atoms scaled to the sample atomic density decreases monotonically with depth. Interestingly, the shape of this distribution, known as the information depth distribution, is the same for all investigated projectiles, regardless of their penetration range, which indicates that this quantity is determined by the properties of the sample. Additionally, the projectiles are not deposited equally in the sample volume but are trapped at organic/substrate and interlayer interfaces. The vertical extent of damage is directly related to the projectile range, which is the largest for He and the smallest for Xe. The shape of vertical damage distribution depends in an oscillatory manner on depth. It is shown that the alkyl side chains are mostly damaged. Our results indicate that among all tested projectiles, Ar, followed by Xe, are the best candidates for the chemical analysis of P3HT by SIMS/SNMS techniques.
    Dostawca treści:
    Repozytorium Uniwersytetu Jagiellońskiego
    Artykuł
      Wyświetlanie 1-5 z 5

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