LUMPAC lanthanide luminescence software: Efficient and user friendly

Abstract

In this study, we will be presenting LUMPAC (LUMinescence PACkage), which was developed with the objective of making possible the theoretical study of lanthanide-based luminescent systems. This is the first software that allows the study of luminescent properties of lanthanide-based systems. Besides being a computationally efficient software, LUMPAC is user friendly and can be used by researchers who have no previous experience in theoretical chemistry. With this new tool, we hope to enable research groups to use theoretical tools on projects involving systems that contain lanthanide ions.

Yttrium aluminum garnet coating on glass substrate

“…Table 1 lists the several parameters of the emission spectra depicted in Figure 2 for TT 1000 sample. Table 1: 5 D 0 → 7 F 2 / 5 D 0 → 7 F 1 (0 -2/0 -1) ratio, intensity parameters  2 and  4 , radiative and non-radiative rates (A rad and A nrad ), lifetime (), and quantum yield () of the Eu 3+ ion doped into yttrium aluminum garnet (YAG) obtained by thermal treatment at 1000 o C (sample TT 1000), as calculated by the Lumpac program [23]. The intensity parameter  2 is a measure of the covalence degree of the symmetry site of the lanthanide ion-a high  2 value indicates high covalence [25].…”

“…radiative and non-radiative rates (A rad and A nrad ), lifetime (), and quantum efficiency () of YAG:Eu 3+ films (sample TT 1000) deposited onto glass substrate by dip-coating or evaporation, as calculated by the Lumpac program[23].…”

Photophysical studies of highly luminescent europium(III) and terbium(III) complexes functionalized with amino and mercapto groups

“…The lanthanide was replaced by a þ3e point charge [15,18]. The transfer and back transfer energy rates from ligand triplet level to 5 D 1,0 europium(III) levels as well the theoretical quantum efficiency and quantum yield were calculated using the adequate kinetics equations described by Malta and collaborators [22][23][24] implemented in the LUMPAC 1.0 software [25].…”

Lanthanide diphosphonates based on a V-shaped ligand: syntheses, structures, experimental and theoretical luminescence properties

“…15 To date, theoretical modeling of the photoluminescence properties of extended solids is still very rare. 27 Considering that the photoluminescence properties of lanthanide compounds mainly depend on the first coordination sphere, straightforward approximation was carried out to obtain a mononuclear motif.…”