Investigation of structural properties of metal nanorods: molecular dynamics simulations

Download
2014
Yağlı, Hüseyin
After recent advances in microscopy and characterization techniques reached smaller length scales down to individual atoms, nanowires attracted a large interest. The material properties that are not changeable in bulk materials can be controlled in nanowires to fit the requirements of the intended application area. Characterization of nanowires is important in order to establish a reproducible relationship with their characteristics and their desired functionality. In this thesis, structural properties of copper, silver and gold nanowires with three different widths generated from low-index surfaces (100), (110), (111) under strain have been investigated. Classical molecular dynamics simulations have been performed at 1 K and 300 K using an atomistic potential consisting of two body interactions among the atoms. Strain has been applied to the nanowires along the uniaxial wire direction. It has been found that uniaxial strain shows cross section geometry and temperature dependent characteristics. The nanowires generated from (100) and (110) surfaces are relatively stronger against uniaxial strain than the nanowires generated from (111) surface. Temperature has a positive effect to the ductility of the nanowires. The nanowires could not form 1-D structures without fragmentation.

Suggestions

Investigation of structural properties of boron carbide nanosystems under mechanical and thermal effects: molecular dynamics simulations
Şimşek, Yusuf; Erkoç, Şakir; Sezgi, Naime Aslı; Department of Micro and Nanotechnology (2014)
Structural properties of various boron-carbide nanosystems with different sizes have been investigated by performing classical molecular dynamics simulation techniques at several temperatures. Studied boron carbide systems are icosahedral nanoribbons and nanosheets, graphene like armchair and zigzag type of monolayer and bilayer boron carbide nanoribbons and nanosheets, armchair and zigzag type of boron carbide nanotubes, cubic form nanorods and nanosheets. Stillinger-Weber potential energy function paramet...
Investigation of HMO spectra of Huckel and Mobius type cyclacenes
Turker, L; Erkoç, Şakir (1997-01-01)
The Huckel molecular orbital spectra (HMO) of Huckel- and Mobius-type cyclacenes having 3-15 benzenoid rings were investigated and it was found that certain eigenvalues are topologically invariant, whereas others exhibit topological periodicity. Fbr example, Huckel-type cyclacenes having 2r (r: 2,3,4,...) benzenoid rings which possess nonbonding molecular orbitals (NBMO) and are thus expected to be open shell structures.
Bioactive Surface Design Based on Functional Composite Electrospun Nanofibers for Biomolecule Immobilization and Biosensor Applications
Uzun, Sema Demirci; Kayaci, Fatma; UYAR, Tamer; TİMUR, SUNA; Toppare, Levent Kamil (2014-04-09)
The combination of nanomaterials and conducting polymers attracted remarkable attention for development of new immobilization matrices for enzymes. Hereby, an efficient surface design was investigated by modifying the graphite rod electrode surfaces with one-step electrospun nylon 6,6 nanofibers or 4% (w/w) multiwalled carbon nanotubes (MWCNTs) incorporating nylon 6,6 nanofibers (nylon 6,6/4MWCNT). High-resolution transmission electron microscopy study confirmed the successful incorporation of the MWCNTs in...
Empirical Comparison of Random and Periodic Surface Light-Trapping Structures for Ultrathin Silicon Photovoltaics
BRANHAM, Matthew; HSU, WeiCsun; Yerci, Selçuk; LOOMİS, James; BORİSKİNA, Svetlana; HOARD, Brittany; HAN, Sang Eon; EBONG, Abasifreke; CHEN, Gang (2016-06-01)
Pyramidal light-trapping structures of a range of length scales — and both periodic and random arrangements — are shown to yield similarly high absorption in thin film crystalline silicon photovoltaics. Through the combination of results from experiment and simulation, the trade-off between absorption effectiveness and ease of fabrication of various pyramidal light-trapping structures is investigated for application in thin-film crystalline silicon solar cells.
Study of the Influence of Transition Metal Atoms on Electronic and Magnetic Properties of Graphyne Nanotubes Using Density Functional Theory
Alaei, Sholeh; Jalili, Seifollah; Erkoç, Şakir (Informa UK Limited, 2015-01-01)
Density functional theory calculations were used to study the adsorption of three transition metal atoms (Fe, Co, and Ni) on the external surface of two zigzag and two armchair graphyne nanotubes. The most stable position for the adsorption of all three metal atoms on all nanotubes is on the acetylenic ring. The metal atom remains in the plane of the acetylenic ring and makes six bonds with neighboring carbon atoms. Fe and Co complexes are magnetic and show different properties such as metal, semimetal, hal...
Citation Formats
H. Yağlı, “Investigation of structural properties of metal nanorods: molecular dynamics simulations,” M.S. - Master of Science, Middle East Technical University, 2014.