A Joint Experimental and Theoretical Study on the Nanomorphology of CaWO4 Crystals


Autoria(s): Longo, Valeria M.; Gracia, Lourdes; Stroppa, Daniel G.; Cavalcante, Laecio S.; Orlandi, Marcelo; Ramirez, Antonio J.; Leite, Edson R.; Andres, Juan; Beltran, Armando; Varela, José Arana; Longo, Elson
Contribuinte(s)

Universidade Estadual Paulista (UNESP)

Data(s)

20/05/2014

20/05/2014

20/10/2011

Resumo

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Processo FAPESP: 08/55585-5

Processo FAPESP: 09/50303-4

By the joint use of experimental techniques such as field emission scanning electron microscopy (FEG-SEM), transmission electron microscopy (TEM), and high resolution transmission electron microscopy (HR-TEM) and ab initio theoretical calculations on the slabs surface energy with application of the Wulff construction was performed to study the shape of CaWO4 nanocrystals obtained by a microwave assisted hydrothermal (MAN) method. Under equilibrium conditions, the shape is a slightly truncated tetragonal bipyramid enclosed with eight isosceles trapezoidal surfaces of (101) (Ca-terminated) and two top squares of (001) (O-terminated). Calculated band structures and densities of states are analyzed to find the electronic structures of the different surfaces. The more pronounced elongation of the (001) facet of the experimental FIG with respect to the theoretical prediction results from the favorable interaction between hydroxyl anions and Ca exposed atoms of this surface.

Formato

20113-20119

Identificador

http://dx.doi.org/10.1021/jp205764s

Journal of Physical Chemistry C. Washington: Amer Chemical Soc, v. 115, n. 41, p. 20113-20119, 2011.

1932-7447

http://hdl.handle.net/11449/25608

10.1021/jp205764s

WOS:000295700800009

Idioma(s)

eng

Publicador

Amer Chemical Soc

Relação

Journal of Physical Chemistry C

Direitos

closedAccess

Tipo

info:eu-repo/semantics/article