TITLE

A size-dependent structural evolution of ZnS nanoparticles

AUTHOR(S)
Khalkhali, Mohammad; Liu, Qingxia; Zeng, Hongbo; Zhang, Hao
PUB. DATE
September 2015
SOURCE
Scientific Reports;9/18/2015, p14267
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Recently, ZnS quantum dots have attracted a lot of attention since they can be a suitable alternative for cadmium-based quantum dots, which are known to be highly carcinogenic for living systems. However, the structural stability of nanocrystalline ZnS seems to be a challenging issue since ZnS nanoparticles have the potential to undergo uncontrolled structural change at room temperature. Using the molecular dynamics technique, we have studied the structural evolution of 1 to 5 nm freestanding ZnS nanoparticles with zinc-blende and wurtzite crystal structures. Simulation results revealed that relaxed configurations of ZnS nanoparticles larger than 3 nm consist of three regions: a) a crystalline core, b) a distorted network of 4-coordinated atoms environing the crystalline core, and c) a surface structure made entirely of 3-coordinated atoms. Decreasing the size of ZnS nanoparticle to 2 nm will cause the crystalline core to disappear. Further reducing the size will cause all of the atoms to become 3-coordinated. Dipole moments of zinc-blende and wurtzite nanoparticles are in the same range when the nanoparticles are smaller than 3 nm. Increasing the size makes dipole moments converge to the bulk values. This makes zinc-blende and wurtzite nanoparticles less and more polar, respectively.
ACCESSION #
109534265

 

Related Articles

  • Molecular properties of selected diatomic molecules of astrophysical interest. Midda, S.; Das, A. K. // European Physical Journal D -- Atoms, Molecules, Clusters & Opti;Nov2003, Vol. 27 Issue 2, p109 

    Molecular properties such as bond length, dipole moment, harmonic frequency, IR intensity, atomization energy, electron affinity and ionization potential of the selected diatomic molecules of astrophysical interest have been studied using hybrid density functional HF/DF B3LYP method. The...

  • Photoluminescence properties and threshold effect of ZnS:Ag nanoparticles synthesized by a hydrothermal process. Li, Q. H.; Lin, S. P.; Ma, D. C.; Wang, B. // International Journal of Modern Physics B: Condensed Matter Phys;Mar2019, Vol. 33 Issue 6, pN.PAG 

    Ag-doped ZnS nanoparticles were prepared by hydrothermal synthesis from the raw powders of thiourea, zinc acetate and silver nitrate. The effects of Ag + on the structural, morphological, composition, elemental analysis and luminescence properties were investigated. The results showed that the...

  • Monovalent Ions and Water Dipoles in Contact with Dipolar Zwitterionic Lipid Headgroups-Theory and MD Simulations. Velikonja, Aljaž; Perutkova, Šarka; Gongadze, Ekaterina; Kramar, Peter; Polak, Andraž; Maček-Lebar, Alenka; Iglič, Aleš // International Journal of Molecular Sciences;Feb2013, Vol. 14 Issue 2, p2846 

    The lipid bilayer is a basic building block of biological membranes and can be pictured as a barrier separating two compartments filled with electrolyte solution. Artificial planar lipid bilayers are therefore commonly used as model systems to study the physical and electrical properties of the...

  • Solvent site-dipole Fields around Guanine Nucleotides in the Hras-GTP Complex and in the Hras-GDP Complex. Takeshi Miyakawa; Ryota Morikawa; Masako Takasu; Kimikazu Sugimori; Kazutomo Kawaguchi; Hiroaki Saito; Hidemi Nagao // AIP Conference Proceedings;2014, Vol. 1599, p322 

    Directional correlation of solvent site-dipole field, resulting from orientational ordering of individual water molecules around guanine nucleotides in the Hras-GTP complex and in the Hras-GDP complex, was studied with molecular dynamics simulations of the Hras-GTP and the Hras-GDP complexes in...

  • Recent Patents on Nanofluids (Nanoparticles in Liquids) Heat Transfer. Nsofor, Emmanuel C. // Recent Patents on Mechanical Engineering;Nov2008, Vol. 1 Issue 3, p190 

    Advances in high power technology are demanding size reduction of thermal systems resulting in constrained spaces for increased heat transfer. This has led to thermal management problems in emerging systems which have defied solution by conventional cooling methods. Due to recent developments in...

  • Magnetic multi-granule nanoclusters: A model system that exhibits universal size effect of magnetic coercivity. Sung Lee, Ji; Young Yoon, Ha; Keun Kim, Young; Myung Cha, Jin; Lee, Jin-Kyu // Scientific Reports;7/17/2015, p12135 

    It is well known that the coercivity of magnetic nanomaterials increases up to a maximum and then decreases to zero with decreasing particle size. However, until now, no single synthesis method has been able to produce magnetic nanoparticles with a wide range of sizes, i.e., from 10 to 500 nm,...

  • Multiferroic and optical studies on the effects of Ba ions in BiFeO nanoparticles. Kaur, Manpreet; Yadav, K.; Uniyal, Poonam // Journal of Materials Science: Materials in Electronics;May2016, Vol. 27 Issue 5, p4475 

    Single phase Ba ions doped BiFeO nanoparticles have been successfully synthesized with varied concentration (0.0 ≤ x ≤ 0.2) using the auto combustion method. The structural properties of BiBaFeO (x-0.0, 0.1 and 0.2) nanoparticles reveal the formation of highly crystalline...

  • Controlling palladium nanowire size through electroless deposition process. Shi, Z.; Wu, S.; Fairbridge, C.; Szpunar, J.A. // Micro & Nano Letters;Jun2008, Vol. 3 Issue 2, p50 

    An inexpensive electroless deposition technique has been used to build highly-ordered palladium nanowires on a porous stainless steel surface. The nanowire formation starts by aligning palladium nanoparticles in one direction, linking the nanoparticles so they become a nanowire bead by bead,...

  • THE EFFECT OF MIE-TYPE POTENTIAL RANGE ON THE COHESIVE ENERGY OF METALLIC NANOPARTICLES. BARAKAT, T.; Al-DOSSARY, O. M.; ALHARBI, A. A. // International Journal of Nanoscience;Dec2007, Vol. 6 Issue 6, p461 

    We investigate the effect of Mie-type potential range on the cohesive energy of metallic nanoparticles using the size-dependent potential parameters method. The predicted cohesive energy for different cubic structures is observed to decrease with decreasing the particle size, and increase with...

Share

Read the Article

Courtesy of THE LIBRARY OF VIRGINIA

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics