density functional theory – Page 3

Electron Energy-Loss Spectroscopy: Measuring Optical Properties at the Nanometre Scale

Keast V., Bosman M., University of Sydney, AU

Electron energy-loss spectroscopy (EELS) is widely used to study the composition and electronic structure of materials at the nanometre scale. The low-loss region of the EEL spectrum (< ~50 eV) is of particular interest for [...]

Theoretical Studies on Relative Stabilities of C70 Fullerene Dimers

Zhao X., Slanina Z., Goto H., Toyohashi University of Technology, JP

Five stable C70 fullerene dimers with [2+2] bridges between hexagon-hexagon bonds, which are experimentally characterized very recently, have been investigated by several semi-empirical approaches and ab initio Hartree-Fock self-consistent field calculation and hybrid density functional [...]

A Comparative Theoretical Study of Carbon and Boron-Nitride Single-wall Nanotubes

Akdim B., Duan X., Adams W.W., Pachter R., Air Force Research Laboratory, US

In this study, we focus on a comprehensive theoretical comparison between CNTs and BN-NTs, particularly for the radial breathing modes (RBMs), which are characteristic of nanotubes and do not have any corresponding modes in the [...]

The Structures of Carbon Nanotubes in their Pristine and Oxidized Form: A quantum chemical model study

Irle S., Morokuma K., Emory University, US

The molecular and electronic structures of pristine and oxidized [n]cyclacenes (n=6,12) as building element of (n,0) carbon nanotubes have been theoretically investigated. Geometry optimizations have been performed at the B3LYP/6-31G density functional level of theory. [...]

Keywords: density functional theory

Electron Energy-Loss Spectroscopy: Measuring Optical Properties at the Nanometre Scale

Theoretical Studies on Relative Stabilities of C70 Fullerene Dimers

A Comparative Theoretical Study of Carbon and Boron-Nitride Single-wall Nanotubes

The Structures of Carbon Nanotubes in their Pristine and Oxidized Form: A quantum chemical model study

11-cis-Retinal Protonated Schiff Base: The effect of environment and solvent on the chromophore of rhodopsin

Theoretical Investigations of Diffusion and Clustering in Semiconductors

Ab initio Molecular Dynamics Simulations of Aluminum Ion Solvation in Water Clusters