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The Excess Electron in a Boron Nitride Nanotube: Pyramidal NBO Charge Distribution and Remarkable First Hyperpolarizability
Author(s) -
Zhong RongLin,
Xu HongLiang,
Sun ShiLing,
Qiu YongQing,
Su ZhongMin
Publication year - 2012
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201201570
Subject(s) - hyperpolarizability , boron nitride , materials science , doping , electron , atom (system on chip) , valence electron , chemistry , chemical physics , nanotechnology , molecule , optoelectronics , physics , organic chemistry , quantum mechanics , polarizability , computer science , embedded system
The unusual properties of species with excess electrons have attracted a lot of interest in recent years due to their wide applications in many promising fields. In this work, we find that the excess electron could be effectively bound by the B atoms of boron nitride nanotube (BNNT), which is inverted pyramidally distributed from B‐rich edge to N‐rich edge. Further, Li@ B ‐BNNT and Li@ N ‐BNNT are designed by doping the Li atom to the two edges of BNNT, respectively. Because of the interaction between the Li atom and BNNT, the 2s valence electron of Li becomes a loosely bound excess electron. Interestingly, the distribution of the excess electron in Li@ N ‐BNNT is more diffuse and pyramidal from B‐rich edge to N‐rich edge, which is fascinating compared with Li@ B ‐BNNT. Correspondingly, the transition energy of Li@ N ‐BNNT is 0.99 eV, which is obviously smaller than 2.65 eV of Li@ B ‐BNNT. As a result, the first hyperpolarizability (3.40×10 4 a.u.) of Li@ N ‐BNNT is dramatically larger (25 times) than 1.35×10 3 a.u. of Li@ B ‐BNNT. Significantly, we find that the pyramidal distribution of the excess electron is the key factor to determine the first hyperpolarizability, which reveals useful information for scientists to develop new electro‐optic applications of BNNTs.