Are Small Quasi-Fullerenes Capable of Encapsulating Trimetallic Nitrides A3-xBxN (A, B =Sc, Y, La, x=0-3)? A DFT Study
Por:
Celaya, Christian A., Reina, Miguel, Muniz, Jesus, Sansores, Luis Enrique
Publicada:
29 jun 2018
Categoría:
Chemistry (miscellaneous)
Resumen:
The capacity of small quasi-fullerenes (C48-q and C60-q, q stands for quasi) to encapsulate trimetallic nitride clusters; A3-xBxN (A, B=Sc, Y, La, x=0-3) was investigated by applying Density Functional Theory (DFT). Optimized geometries and the computation of G formation energies, ?HOMO-LUMO energy values, chemical potential, chemical hardness and aromaticity were all performed in order to understand chemical reactivity and thermal stability of these novel quasi-metallofullerenes. Moreover, the donor-acceptor properties of the quasi-metallofullerenes systems compared to the bare quasi-fullerene cages are also analyzed. Finally, to understand the effect of temperature at which quasi-fullerenes could be subjected to, ab initio molecular dynamics (MD) was also performed. The main conclusion of this report is that small quasi-fullerenes are capable of encapsulating trimetallic nitride clusters, and that the donor-acceptor properties are enhanced due to the presence of clusters. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
Filiaciones:
Celaya, Christian A.:
Univ Nacl Autonoma Mexico, Inst Invest Mat, Dept Mat Baja Dimensionalidad, Circuito Exterior SN,Ciudad Univ, Mexico City 04510, DF, Mexico
Reina, Miguel:
Univ Nacl Autonoma Mexico, Inst Invest Mat, Dept Mat Baja Dimensionalidad, Circuito Exterior SN,Ciudad Univ, Mexico City 04510, DF, Mexico
Muniz, Jesus:
Univ Nacl Autonoma Mexico, Inst Energias Renovables, Priv Xochicalco S-N,Col Ctr, Temixco 62580, Morelos, Mexico
Univ Nacl Autonoma Mexico, CONACYT, Priv Xochicalco S-N,Col Ctr, Temixco 62580, Morelos, Mexico
Sansores, Luis Enrique:
Univ Nacl Autonoma Mexico, Inst Invest Mat, Dept Mat Baja Dimensionalidad, Circuito Exterior SN,Ciudad Univ, Mexico City 04510, DF, Mexico
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