These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


Pubmed for Handhelds

PUBMED FOR HANDHELDS

Search MEDLINE/PubMed

  • Title: Electronic and structural properties of Ti vacancies on the (001) surface of TiS2: theoretical scanning tunneling microscopy images.
    Author: Amzallag E, Baraille I, Martinez H, Rérat M, Loudet M, Gonbeau D.
    Journal: J Chem Phys; 2007 Feb 21; 126(7):074703. PubMed ID: 17328623.
    Abstract:
    Various defects--either bright or dark triangular defects--are observed on the (001) titanium disulfide surface by ultrahigh vacuum scanning tunneling microscopy. The experimental interpretations of the images available in the literature suggest that a fraction of Ti atoms could be displaced from the octahedral site they occupied to vacant sites of the crystal structure, leading to more or less correlated defects. In this paper, the authors have performed ab initio periodic linear combination of atomic orbitals-generalized gradient approximation (LCAO-GGA) calculations on (5x5) and (4x4) biperiodic supercells to model the electronic and geometrical involvements of Ti vacancy. The relaxed atomic structures of each system and the wave-function character of the defect states are carefully analyzed before the theoretical scanning tunneling microscopy images are generated within the Tersoff-Hamann approximation. The relaxed structure of the Ti vacancy shows an inward movement of the neighboring sulfur atoms at the surface. However, the occupied electronic states of the vacancy at the Fermi level are mainly developed on the atomic orbitals of the first sulfur neighbors at the surface, leading to bright triangular zones on the simulated image.
    [Abstract] [Full Text] [Related] [New Search]