Density Functional Tight-Binding Simulations Reveal the Presence of Surface Defects on the Quartz (101)

Density Functional Tight-Binding Simulations Reveal the Presence of Surface Defects on the Quartz (101)–Water Interface

Author:

Yuan Ke¹^ORCID,Rampal Nikhil²,Fenter Paul³^ORCID,Kubicki James D.⁴^ORCID,Stack Andrew G.¹^ORCID,Irle Stephan⁵^ORCID

Affiliation:

1. Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States

2. Department of Chemical Engineering, Columbia University, New York, New York 10027, United States

3. Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, Illinois 60439, United States

4. Department of Geological Sciences, University of Texas at El Paso, El Paso, Texas 79968, United States

5. Computational Sciences and Engineering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States

Funder

Basic Energy Sciences

Publisher

American Chemical Society (ACS)

Subject

Surfaces, Coatings and Films,Physical and Theoretical Chemistry,General Energy,Electronic, Optical and Magnetic Materials

Link

Reference39 articles.

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