Theoretical Studies on Structures and Nonlinear Optical Properties of Superalkali Compounds Al7X0/-(X=F, Cl, Br, I)

doi:10.7503/cjcu20130250

Chem. J. Chinese Universities ›› 2013, Vol. 34 ›› Issue (9): 2184.doi: 10.7503/cjcu20130250

• Physical Chemistry • Previous Articles Next Articles

Theoretical Studies on Structures and Nonlinear Optical Properties of Superalkali Compounds Al₇X^0/-(X=F, Cl, Br, I)

XIAO Wen-Min^1,2, MA Na-Na¹, MA Teng-Ying¹, ZHANG Ting¹, YAN Li-Kai¹, SU Zhong-Min¹

1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, China;
2. Department of Chemistry and Chemical Engineerin, Chifeng University, Chifeng 024000, China

Received:2013-03-18 Online:2013-09-10 Published:2013-08-30

Abstract

Abstract:

The structures and nonlinear optical(NLO) properties of a series of superalkali compounds, Al₇X^0/-(X=F, Cl, Br, I) were investigated by the means of density functional theory(DFT) calculations. The results indicate that the halogens have little influence on the geometry of the compounds. The present results indicate that Al₇X and Al₇X^- can be considered as superalkali duo to that the calculated vertical ionization energies(VIEs) are all lower than the ionization potential of Cs atom(IP=3.90 eV). In addition, three functionals(CAM-B3LYP, M06-2X and PBE0) were employed to calculate the NLO properties of these species. The results show that these compounds own large first hyperpolarizabilities(β₀), with the largest β₀ values of 21679 a. u. for Al₇I^-, which is 1.9 times of that of BLi₆F(11459 a. u.). Furthermore, it is worth noting that the values of β₀ are increased with the decrease of the electronegativity of the halogens for this type of compounds(Al₇F^0/- 7Cl^0/-7Br^0/-7I^0/-), which exhibit the same variations as the vertical ionization energies.

Key words: Density functional theory, Nonlinear optical property, Superalkali, First hyperpolarizability

CLC Number:

O641

TrendMD:

XIAO Wen-Min, MA Na-Na, MA Teng-Ying, ZHANG Ting, YAN Li-Kai, SU Zhong-Min. Theoretical Studies on Structures and Nonlinear Optical Properties of Superalkali Compounds Al₇X^0/-(X=F, Cl, Br, I)[J]. Chem. J. Chinese Universities, 2013, 34(9): 2184.

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Theoretical Studies on Structures and Nonlinear Optical Properties of Superalkali Compounds Al₇X^0/-(X=F, Cl, Br, I)

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