TY - JOUR
T1 - Theoretical study on nonlinear optical properties of metalloporphyrin using elongation method
AU - Yan, Li Kai
AU - Pomogaeva, Anna
AU - Gu, Feng Long
AU - Aoki, Yuriko
N1 - Funding Information:
This work was supported by the Japan Society for the Promotion of Science for a JSPS fellowship.
PY - 2010/3
Y1 - 2010/3
N2 - A quantum-chemical analysis of the central metal effect on the (hyper)polarizabilities of meso-meso-linked metalloporphyrin (MP) oligomers was carried out using elongation finite-field (ELG-FF) method. It is found that meso-meso-linked MPs exhibit evident evolution of the third-order nonlinear optical (NLO) response (γ) along with an increasing number of porphyrin units N. The order of γ values is as following: γMg > γZn > γNi. In contrast to the polarizability, the γ values of meso-meso-linked MPs are sensitive to the metals, that is, the nature of the metal can influence the third-order NLO response of MPs. However, the band structures for three MPs are similar to each other, and the differences on the band gaps of three MPs are very small. The local density of states (LDOSs) shows that the central metal gives the significant contributions for unoccupied bands in meso-meso-linked MPs.
AB - A quantum-chemical analysis of the central metal effect on the (hyper)polarizabilities of meso-meso-linked metalloporphyrin (MP) oligomers was carried out using elongation finite-field (ELG-FF) method. It is found that meso-meso-linked MPs exhibit evident evolution of the third-order nonlinear optical (NLO) response (γ) along with an increasing number of porphyrin units N. The order of γ values is as following: γMg > γZn > γNi. In contrast to the polarizability, the γ values of meso-meso-linked MPs are sensitive to the metals, that is, the nature of the metal can influence the third-order NLO response of MPs. However, the band structures for three MPs are similar to each other, and the differences on the band gaps of three MPs are very small. The local density of states (LDOSs) shows that the central metal gives the significant contributions for unoccupied bands in meso-meso-linked MPs.
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U2 - 10.1007/s00214-009-0669-y
DO - 10.1007/s00214-009-0669-y
M3 - Article
AN - SCOPUS:77949263012
SN - 1432-881X
VL - 125
SP - 511
EP - 520
JO - Theoretical Chemistry Accounts
JF - Theoretical Chemistry Accounts
IS - 3-6
ER -