Electronic and structural properties of bulk arsenopyrite and its cleavage surfaces

Electronic and structural properties of bulk arsenopyrite and its cleavage surfaces – a DFT study

Published:2015 Issue:3 Volume:5 Page:2013-2023
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Silva Juliana C. M.¹²³⁴⁵,De Abreu Heitor A.¹²³⁴⁵,Duarte Hélio A.¹²³⁴⁵

Affiliation:

1. Grupo de Pesquisa em Química Inorgânica Teórica – GPQIT – Departamento de Química

2. ICEx

3. Universidade Federal de Minas Gerais (UFMG)

4. 31270-901 Belo Horizonte

5. Brazil

Abstract

We have investigated the structural and electronic properties of arsenopyrite and its cleavage surface formation using a density functional/plane waves method. QTAIM and ELF were applied for investigating the nature of the bonding in arsenopyrite.

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2015/RA/C4RA13807D

Reference69 articles.

1. Oxidation of arsenopyrite by air and air-saturated, distilled water, and implications for mechanism of oxidation

2. Arsenopyrite oxidation – A review

3. Spectroscopic Raman study of sulphate precipitation sequence in Rio Tinto mining district (SW Spain)

4. Acid Mine Drainage (AMD): causes, treatment and case studies

5. Geochemical processes controlling fate and transport of arsenic in acid mine drainage (AMD) and natural systems

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