التفاصيل البيبلوغرافية
| العنوان: |
A theoretical investigation of hyperpolarizability for small GanAsm (n+m=4–10) clusters. |
| المؤلفون: |
Lan, Y.-Z., Cheng, W.-D., Wu, D.-S., Shen, J., Huang, S.-P., Zhang, H., Gong, Y.-J., Li, F.-F. |
| المصدر: |
Journal of Chemical Physics; 3/7/2006, Vol. 124 Issue 9, p094302, 8p, 2 Diagrams, 4 Charts, 8 Graphs |
| مصطلحات موضوعية: |
POLARIZABILITY (Electricity), CLUSTER analysis (Statistics), DENSITY functionals, LIGHT absorption, RESONANCE, OPTICAL materials |
| مستخلص: |
In this paper, the second and third order polarizabilities of small GanAsm (n+m=4–10) clusters are systematically investigated using the time dependent density functional theory (TDDFT)/6-311+G* combined with the sum-over-states method (SOS//TDDFT/6-311+G*). For the static second order polarizabilities, the two-level term (βvec.2) makes a significant contribution to the βvec for all considered GanAsm clusters except for the Ga3As4 cluster. And, for the static third order polarizabilities, the positive channel (<γ>II) makes a larger contribution to 〈γ〉tot than the negative channel (<γ>I). Similar to the cubic GaAs bulk materials, the small GanAsm cluster assembled materials exhibit large second order (1×10-6 esu) and third order susceptibilities (5×10-11 esu). The dynamic behavior of β(-2ω;ω,ω) and γ(-3ω;ω,ω,ω) show that the small GanAsm cluster will be a good candidate of nonlinear optical materials due to the avoidance of linear resonance photoabsorption. [ABSTRACT FROM AUTHOR] |
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| قاعدة البيانات: |
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