TY - JOUR
T1 - Physical-chemical properties of (Znm)@C60 and (Znm)@C70 endohedral metallofullerenes (m = 1-5)
T2 - A DFT approach
AU - Hernández, A. Bautista
AU - Hernandez, Wilfredo Ibarra
AU - Severiano, F.
AU - Hernandez, E. García
AU - Anota, E. Chigo
AU - Villanueva, M. Salazar
N1 - Publisher Copyright:
© 2021 Elsevier B.V.
PY - 2021/4
Y1 - 2021/4
N2 - The structural and electronic properties of Znm@C60 and Znm@C70 endohedral metallofullerenes (m = 1-5) were obtained by means of DFT calculations. The whole set of endohedral metallofullerenes (EMFs) are energetically stable despite of they are higher in binding energy than the pristine ones (C60 and C70). There is a structural transformation for Zn4 and Zn5 clusters, when these are encapsulated inside of C60 and C70 fullerenes; the first one changes from trigonal by-pyramid to square pyramid and the second one goes from tetrahedron to planar rhombus, respectively. This effect generates transitions on their electronic behavior, the Znm@C60 systems exhibit two of them: from semiconductor →conductor →semiconductor and the Znm@C70 systems present just one: from semiconductor →conductor. These electronic changes are explained by means of PDOS, HOMO and LUMO iso-surfaces and charge transference. From absorption specters, these EMFs improve the collection of visible and ultraviolet light for both cases, respect to their pristine cases. These physic-chemical properties generate potential applications such as: encapsulation of heavy metals, design of electronic devices, gases sensors and solar cells.
AB - The structural and electronic properties of Znm@C60 and Znm@C70 endohedral metallofullerenes (m = 1-5) were obtained by means of DFT calculations. The whole set of endohedral metallofullerenes (EMFs) are energetically stable despite of they are higher in binding energy than the pristine ones (C60 and C70). There is a structural transformation for Zn4 and Zn5 clusters, when these are encapsulated inside of C60 and C70 fullerenes; the first one changes from trigonal by-pyramid to square pyramid and the second one goes from tetrahedron to planar rhombus, respectively. This effect generates transitions on their electronic behavior, the Znm@C60 systems exhibit two of them: from semiconductor →conductor →semiconductor and the Znm@C70 systems present just one: from semiconductor →conductor. These electronic changes are explained by means of PDOS, HOMO and LUMO iso-surfaces and charge transference. From absorption specters, these EMFs improve the collection of visible and ultraviolet light for both cases, respect to their pristine cases. These physic-chemical properties generate potential applications such as: encapsulation of heavy metals, design of electronic devices, gases sensors and solar cells.
UR - http://www.scopus.com/inward/record.url?scp=85100887255&partnerID=8YFLogxK
U2 - 10.1016/j.surfin.2021.101012
DO - 10.1016/j.surfin.2021.101012
M3 - Artículo
AN - SCOPUS:85100887255
SN - 2468-0230
VL - 23
JO - Surfaces and Interfaces
JF - Surfaces and Interfaces
M1 - 101012
ER -