On the electron density localization in elemental cubic ceramic and FCC transition metals by means of a localized electrons detector
Por:
Aray, Yosslen, Paredes, Ricardo, Javier Alvarez, Luis, Martiz, Alejandro
Publicada:
14 jun 2017
Resumen:
The electron density localization in insulator and semiconductor
elemental cubic materials with diamond structure, carbon, silicon,
germanium, and tin, and good metallic conductors with face centered
cubic structure such as alpha-Co, Ni, Cu, Rh, Pd, Ag, Ir, Pt, and Au,
was studied using a localized electrons detector defined in the local
moment representation. Our results clearly show an opposite pattern of
the electron density localization for the cubic ceramic and transition
metal materials. It was found that, for the elemental ceramic materials,
the zone of low electron localization is very small and is mainly
localized on the atomic basin edges. On the contrary, for the transition
metals, there are low-valued localized electrons detector isocontours
defining a zone of highly delocalized electrons that extends throughout
the material. We have found that the best conductors are those in which
the electron density at this low-value zone is the lowest. Published by
AIP Publishing.
Filiaciones:
Aray, Yosslen:
Univ Ciencias Aplicadas & Ambientales, UDCA, Fac Ciencias, Ctr Quim, Campus Univ Norte,Calle 222 55-37, Bogota, Colombia
IVIC, Lab Fis Quim Teor Mat, Caracas, Venezuela
Fdn Inst Inmunol Colombia FIDIC, Quantum Biochem Biomath Lab, Cra 50 26-00,Of 102, Bogota, Colombia
Paredes, Ricardo:
Escuela Super Politecn Litoral, Fac Ingn Ciencias Tierra, Km 30-5 Via Perimetral, Guayaquil, Ecuador
Univ Iberoamer, Dept Fis & Matemat, Paseo La Reforma 880, Ciudad De Mexico 01219, Mexico
Javier Alvarez, Luis:
Univ Nacl Autonoma Mexico, Inst Matemat, Unidad Cuernavaca, Lab Simulac, AP-273-3, Cuernavaca 62251, Morelos, Mexico
Martiz, Alejandro:
Budapest Univ Technol & Econ, Dept Inorgan Chem, Szt Gellert Ter 4, H-1521 Budapest, Hungary
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