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Elastic and Vibrational Properties of a- and ß-PbO

Canepa, Pieremanuele, Ugliengo, Piero, Alfredsson, Maria (2012) Elastic and Vibrational Properties of a- and ß-PbO. Journal of Physical Chemistry C, 116 (40). pp. 21514-21522. ISSN 1932-7447. (doi:10.1021/jp3036988) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) (KAR id:40382)

The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided. (Contact us about this Publication)
Official URL
http://dx.doi.org/10.1021/jp3036988

Abstract

The structure, electronic, and dynamic properties of the two-layered ? (litharge) and ? (massicot) phases of PbO have been studied by density functional methods. The role of London dispersion interactions as leading component of the total interaction energy between layers has been addressed by using the Grimme’s approach in which new parameters for Pb and O atoms have been developed. Both gradient-corrected and hybrid functionals have been adopted using Gaussian-type basis sets of polarized triple-? quality for O atoms and small-core pseudopotential for the Pb atoms. Basis set superposition error (BSSE) has been accounted for by the Boys–Bernardi correction to compute the interlayer separation. Cross-checks with calculations adopting plane waves that are BSSE free have also been performed for both structures and vibrational frequencies. With the new set of proposed Grimme’s type parameters, structures and dynamical parameters for both PbO phases are in good agreement with experimental data.

Item Type: Article
DOI/Identification number: 10.1021/jp3036988
Additional information: number of additional authors: 2;
Subjects: Q Science
Divisions: Faculties > Sciences > School of Physical Sciences
Depositing User: Stewart Brownrigg
Date Deposited: 07 Mar 2014 00:05 UTC
Last Modified: 06 May 2020 03:09 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/40382 (The current URI for this page, for reference purposes)
Alfredsson, Maria: https://orcid.org/0000-0002-2843-1641
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