Résumé
Using spin-unrestricted density functional theory methods, the second hyperpolarizabilities, γ, of square nanographenes presenting different diradical characters are investigated from the viewpoint of open-shell singlet nonlinear optical systems. For nanographenes with intermediate diradical character, the γ component along the armchair edges is enhanced and amounts to about four times the γ component along the zigzag edges, whereas these γ components are of similar amplitudes when the system displays nearly pure diradical character. These observations are in conformity with the diradical character dependence of γ predicted in our previous studies.
| langue originale | Anglais |
|---|---|
| Pages (de - à) | 120-125 |
| Nombre de pages | 6 |
| journal | Chemical Physics Letters |
| Volume | 467 |
| Numéro de publication | 1-3 |
| Les DOIs | |
| état | Publié - 15 déc. 2008 |
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Theoretical study of third-order nonlinear optical properties in square nanographenes with open-shell singlet ground states. / Nakano, Masayoshi; Nagai, Hiroshi; Fukui, Hitoshi; Yoneda, Kyohei; Kishi, Ryohei; Takahashi, Hideaki; Shimizu, Akihiro; Kubo, Takashi; Kamada, Kenji; Ohta, Koji; Champagne, Benoît; Botek, Edith.
Dans: Chemical Physics Letters, Vol 467, Numéro 1-3, 15.12.2008, p. 120-125.Résultats de recherche: Contribution à un journal/une revue › Article
TY - JOUR
T1 - Theoretical study of third-order nonlinear optical properties in square nanographenes with open-shell singlet ground states
AU - Nakano, Masayoshi
AU - Nagai, Hiroshi
AU - Fukui, Hitoshi
AU - Yoneda, Kyohei
AU - Kishi, Ryohei
AU - Takahashi, Hideaki
AU - Shimizu, Akihiro
AU - Kubo, Takashi
AU - Kamada, Kenji
AU - Ohta, Koji
AU - Champagne, Benoît
AU - Botek, Edith
PY - 2008/12/15
Y1 - 2008/12/15
N2 - Using spin-unrestricted density functional theory methods, the second hyperpolarizabilities, γ, of square nanographenes presenting different diradical characters are investigated from the viewpoint of open-shell singlet nonlinear optical systems. For nanographenes with intermediate diradical character, the γ component along the armchair edges is enhanced and amounts to about four times the γ component along the zigzag edges, whereas these γ components are of similar amplitudes when the system displays nearly pure diradical character. These observations are in conformity with the diradical character dependence of γ predicted in our previous studies.
AB - Using spin-unrestricted density functional theory methods, the second hyperpolarizabilities, γ, of square nanographenes presenting different diradical characters are investigated from the viewpoint of open-shell singlet nonlinear optical systems. For nanographenes with intermediate diradical character, the γ component along the armchair edges is enhanced and amounts to about four times the γ component along the zigzag edges, whereas these γ components are of similar amplitudes when the system displays nearly pure diradical character. These observations are in conformity with the diradical character dependence of γ predicted in our previous studies.
UR - http://www.scopus.com/inward/record.url?scp=57049150665&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2008.10.084
DO - 10.1016/j.cplett.2008.10.084
M3 - Article
AN - SCOPUS:57049150665
VL - 467
SP - 120
EP - 125
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 1-3
ER -