@article{bd67ae77708d462ebb0a16b6968f9ad5,
title = "Structure and dynamics of Ti-Al-H compounds in Ti-doped NaAlH4",
keywords = "Diffusion, Dopant, Metal hydrides, Sodium alanate, Titanium",
author = "G.K.P. Dathara and D.S. Mainardi",
note = "Structure and stability of pristine and modified NaAlH 4 are first investigated using density functional theory (DFT) with plane-wave basis and PW91 functional. Vacancy and Ti-dopant effects in the sodium alanate bulk, (0 0 1) surface, and on-top (0 0 1) surface are then studied considering Na and interstitial lattice sites.",
year = "2008",
month = feb,
doi = "10.1080/08927020801930596",
language = "English",
volume = "34",
pages = "201--210",
journal = "Molecular Simulation",
issn = "0892-7022",
number = "2",
}