Yazar "AGÜ, Mühendislik Fakültesi, Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü" için WoS İndeksli Yayınlar Koleksiyonu listeleme
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Uncovering Nanoclusters in Amorphous AlN: An Ab Initio Study
Durandurdu, Murat (WILEY, 2015)Amorphous AlN (a-AlN) is modeled by melt-and-quench technique using ab initio molecular dynamic simulations. For the first time, three-dimensional hexagonal-like nanoclusters embedded in amorphous matrix are proposed for ... -
Understanding plasmon coupling in nanoparticle dimers using molecular orbitals and configuration interaction
Alkan, Fahri; Aikens, Christine M. (ROYAL SOC CHEMISTRY, THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND, 2019)We perform a theoretical investigation of the electronic structure and optical properties of atomic nanowire and nanorod dimers using DFT and TDDFT. In both systems at separation distances larger than 0.75 nm, optical ... -
Unveiling the multifaceted properties of a 3d covalent-organic framework: Pressure-induced phase transition, negative linear compressibility and auxeticity
Erkartal, Mustafa (ELSEVIER, 2023)High-pressure behavior and mechanical properties of a three-dimensional covalent-organic framework (NPN-1) were investigated by using different types of first principles molecular simulations. An irreversible pressureinduced ... -
Very low density amorphous phase of zircon
Bolat, Suleyman; Durandurdu, Murat (ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS, 2019)Using a reliable ab initio molecular dynamics method, we investigate the rapid solidification of the zircon melt. Accompanied by amorphization, a drastic volume expansion of 27% is perceived. This value is fairly larger ...