The (100), (111) and (110) surfaces of diamond: an ab initio B3LYP study
MetadataShow full item record
We present an accurate ab initio study of the structure and surface energy of the low-index (100),(111) and (110) diamond faces, by using the hybrid Hartree-Fock/Density Functional B3LYPHamiltonian and a localized all-electron Gaussian-type basis set. A 2D periodic slab model has been adopted, for which convergence on both structural and energetic parameters has been thoroughly investigated. For all the three surfaces, possible relaxations and reconstructions have been considered; a detailed geometrical characterization is provided for the most stable structure of each orientation. Surface energy is discussed for all the investigated faces.
This is an Author's Accepted Manuscript of an article published in Molecular Physics 2014, copyright Taylor & Francis, available online at: <a href="http://www.tandfonline.com/10.1080/00268976.2013.829250">http://www.tandfonline.com/10.1080/00268976.2013.829250</a>
Showing items related by title, author, creator and subject.
Determination of the structure of y-alumina using empirical and first principle calculations combined with supporting experimentsPaglia, Gianluca (2004)Aluminas have had some form of chemical and industrial use throughout history. For little over a century corundum (α-Al2O3) has been the most widely used and known of the aluminas. The emerging metastable aluminas, including ...
Berwick, Lyndon (2009)The analytical capacity of MSSV pyrolysis has been used to extend the structural characterisation of aquatic natural organic matter (NOM). NOM can contribute to various potable water issues and is present in high ...
Demichelis, Raffaella; Bruno, M.; Massaro, F.; Prencipe, M.; De La Pierre, Marco; Nestola, F. (2015)The seven main crystal surfaces of forsterite (Mg2SiO4) were modeled using various Gaussian-type basis sets, and several formulations for the exchange-correlation functional within the density functional theory (DFT). The ...