AlTiNi ternary alloy clusters: Molecular dynamics simulations and density functional theory calculations

Date

2003-11-06

Author

Erkoç, Şakir
Oymak, H

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

86
views

0
downloads

Structural and electronic properties of AlkTilNim (k + l + m = 4) clusters have been investigated by performing molecular dynamics (MD) simulations and density functional theory (DFT) calculations (within the B3LYP and effective core potential level). After an empirical potential energy function (PEF) was parametrized for the AlTiNi ternary system, stable structures of the clusters were determined by NID simulations. The possible dissociation channels and electronic properties of the obtained clusters were calculated by the DFT method. The energetics of the clusters at 1 and 300 K are also discussed.

Subject Keywords

Physical and Theoretical Chemistry, Materials Chemistry, Surfaces, Coatings and Films

URI

https://hdl.handle.net/11511/57612

Journal

JOURNAL OF PHYSICAL CHEMISTRY B

DOI

https://doi.org/10.1021/jp034275n

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

Resveratrol and its analogues resveratrol-dihydroxyl isomers: semi-empirical SCF-MO calculations Erkoç, Şakir; Keskin, N; Erkoc, F (Elsevier BV, 2003-08-01) The structural and electronic properties of resveratrol and its three analogues resveratrol-dihydroxyl isomers have been investigated theoretically by performing semi-empirical self-consistent field molecular orbital theory calculations. The geometry of the systems have been optimized and the electronic properties have been calculated at the level of AMI method.
Sol-gel Approaches for Elaboration of Polyol Dehydrogenase-Based Bioelectrodes Urbanova, Veronika; Kohring, Gert-Wieland; Klein, Tobias; Wang, Zhijie; Mert, Olcay; Emrullahoglu, Mustafa; Buran, Kerem; Demir, Ayhan Gürbüz; Etienne, Mathieu; Walcarius, Alain (Walter de Gruyter GmbH, 2013-01-01) This review describes the input of sol-gel chemistry to the immobilization of polyol dehydrogenases on electrodes, for applications in bioelectrocatalysis. The polyol dehydrogenases are described and their application for biosensing, biofuel cell and electrosynthesis are briefly discussed. The immobilization of proteins via sol-gel approaches is described, including a discussion on the difficulty to maintain the activity of proteins in a silica matrix and the strategies developed to offer a proper environme...
Quantum chemical investigation of thalidomide molecule Erkoç, Şakir; Erkoc, F (Elsevier BV, 2005-04-14) The structural and electronic properties of the thalidomide molecule have been investigated theoretically by performing semi-empirical molecular orbital (AM1) and density functional theory calculations. The geometry of the molecule has been optimized by AM1 method and the electronic properties of the molecule have been calculated by density functional theory in its ground state.
Semi-empirical SCF-MO calculations for the structural and electronic properties of single-wall InP nanotubes Erkoç, Şakir (Elsevier BV, 2004-05-14) The structural and electronic properties of armchair and zigzag models of single-wall InP nanotubes have been investigated qualitatively by performing semi-empirical self-consistent-field molecular orbital calculations at the level of PM3 method within the RHF formulation. It has been found that these structures are stable and they may be used as conducting nanowires in nanodevice and optoelectronic applications.
Structural and electronic properties of ZnmCdn microclusters: density functional theory calculations Erkoç, Şakir (Elsevier BV, 2003-02-28) The structural and electronic properties of isolated neutral ZnmCdn clusters for m + n less than or equal to 3 have been investigated by performing density functional theory calculations at B3LYP level. The optimum geometries, vibrational frequencies, electronic structures, and the possible dissociation channels of the clusters considered have been obtained.

Citation Formats

Ş. Erkoç and H. Oymak, “AlTiNi ternary alloy clusters: Molecular dynamics simulations and density functional theory calculations,” JOURNAL OF PHYSICAL CHEMISTRY B, pp. 12118–12125, 2003, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57612.