Physics – Condensed Matter – Mesoscale and Nanoscale Physics
Scientific paper
2011-07-19
the Journal of Chemical Physics, 134 [23], 234701 (2011)
Physics
Condensed Matter
Mesoscale and Nanoscale Physics
12 pages, 5 figures. Selected as a front cover of the Journal of Chemical Physics
Scientific paper
10.1063/1.3583813
Using density functional theory calculations, we have investigated the interactions between hydrogen molecules and metalloporphyrins. A metal atom such as Ca or Ti is introduced for incorporation in the central N$_4$ cavity. Within local density approximation (generalized gradient approximation), we find that the average binding energy of H$_2$ to the Ca atom is about 0.25 (0.1) eV/H$_2$ up to four H$_2$ molecules, whereas that to the Ti atom is about 0.6 (0.3) eV per H$_2$ up to two H$_2$. Our analysis of orbital hybridization between the inserted metal atom and molecular hydrogen shows that H$_2$ binds weakly to Ca-porphyrin through a weak electric polarization in dihydrogen, but is strongly hybridized with Ti-porphyrin through the Kubas interaction. The presence of $d$ orbitals in Ti may explain the difference in the interaction types.
Hong Suklyun
Kim Gunn
Ryou Junga
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