INVESTIGADORES
BRIZUELA Graciela Petra
congresos y reuniones científicas
Título:
Chemical bonding and electronic analysis of the Fe-H interaction
Autor/es:
S. SIMONETTI, D. REY SARAVIA, G. BRIZUELA, A. JUAN
Lugar:
Yalta-Crimea, Ukraine,
Reunión:
Congreso; ICHMS2009 International Conference Hydrogen Materials Science & Chemistry of nanomaterials; 2009
Institución organizadora:
ICHMS
Resumen:
In this work, theoretical studies of H in FCC iron structures were addressed. Due to energy interactions, it is performed the comparison of H adsorption in perfect bulk FCC iron with H location in FCC Fe containing a vacancy. The Calculations were performed with the YAeHMOPprogram (Yet Another extended Hückel Molecular Orbital Package)
