Abstracts Book - IMRC 2018

• SC4-P115
SIMULATION AND MODELLING OF FUNCTIONAL MATERIALS FOR
ENVIROMENTAL APLICATIONS
Radamés Ricardo Reynoso Manríquez 1 , Martin Romero 2 , Raúl Gomez 2 , Ana Córdova 2
1 Facultad de Ciencias, UNAM, Departament of physics, Mexico. 2 Facultad de Ciencias, UNAM,
Department of Physics, Mexico.
In this work, we presented the last advanced results in simulation, modelling of
hybrid organic-inorganic new materials for enviroment applications. Numerical
calculations were performed, using ORCA, Quantum Espresso and VESTA
software, in parallel processes. Optimization geometry, ground state energiy,
vibrational frequencies; NMR calculations, molecular dynamics, and electron
density was made for doped HfxOy; perovskites, and metal organic compounds.
Some of the main results obtained, and their corresponding analysis, shows that
variations introduced at nanoscale modelling and design, open new advantages
to use this systems in several fields; hybrid solar cells, gas and wáter cleaning,
to drug delivery, and optical applications. Photovoltaics properties were studied
through electronic transport, and molecular orbital distribution; showing a
considerable gain under the conditions of first principles. Study of electron core
also was made to analize the influence of magnetic contribution, to consider
some of the perovskites, to design advanced supercondutors. The molecular
dynamics, and optimization geometry shows that in the presence of some
lantanides such as Gd, La, and rare earths, as dopands, enanced the electronic
and optical gain; which that, we assume that these materials has the potencial
to be used as optoelectronic devices.
Acknowledgment:
We like to thanks to CONACYT, México for the financial support; To LNS, Puebla,
México for the facilities to made parallel process simulations; to Physics and
Molecular Laboratory, Facultad de Ciencias, UNAM., for all the logistic support.
To the Department of Physics, Facultad de Ciencias UNAM, for the economic
support.
Keywords: Nanomaterials, Simulations, Molecular dynamics
Presenting authors email: fisikradiation@ciencias.unam.mx