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Theoretical Study on the First Hyperpolarizability of New Carbon Nanocone-Alkali Metal Complexes(PDF)

《南京师大学报（自然科学版）》[ISSN:1001-4616/CN:32-1239/N]

Issue:
2011年04期
Page:
72-76
Research Field:
化学
Publishing date:

Info

Title:
Theoretical Study on the First Hyperpolarizability of New Carbon Nanocone-Alkali Metal Complexes
Author(s):
Gu Jingyang; Jiang Lizhi; Wang Yin; Zhu Xiaolei
State Key Laboratory of Materials-Oriented Chemical Engineering,College of Chemistry and Chemical Engineering, Nanjing University of Technology,Nanjing 210009,China
Keywords:
carbon nanocone; non-linear optics; first hyperpolarizability; alkali complexes
PACS:
TB383.1
DOI:
-
Abstract:
The eighteen carbon nanocone-alkali metal complexes designed are optimized at the B3LYP/6 － 31G( d) level． Vibrational frequency analysis is performed on the optimized structures to confirm that they are stable at the same level． The first hyperpolarizabilities，and other physical properties of the designed molecules are computed at the BHandHLYP/6 － 31G( d) level． Results demonstrate that the larger first hyperpolarizabilities of series C and D are ascribed to smaller transition energies and larger oscillator strengths． The first hyperpolarizabilities of series A － D satisfy the two-energy model．

References:

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Last Update: 2013-03-21