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Inside Cover: The Excess Electron in a Boron Nitride Nanotube: Pyramidal NBO Charge Distribution and Remarkable First Hyperpolarizability (Chem. Eur. J. 36/2012)
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 - Reports
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201290154
Subject(s) - hyperpolarizability , natural bond orbital , boron nitride , cover (algebra) , materials science , nanotube , electron , nanotechnology , computational chemistry , chemistry , density functional theory , carbon nanotube , physics , organic chemistry , quantum mechanics , engineering , molecule , polarizability , mechanical engineering
Two excess electron compounds Li@ B ‐BNNT and Li@ N ‐BNNT (BNNT=boride nitride nanotubes), designed by doping the Li atom at the two edges of BNNT, were investigated. Interestingly, the distribution of excess electrons in Li@ N ‐BNNT is more diffuse and pyramidal from the B‐rich edge to N‐rich edge. Significantly, the transition energy and first hyperpolarizability are dramatically dependent on the distribution of excess electrons in the designed complexes. For more details see the Full paper by H.‐L. Xu and Z.‐M. Su et al. on page 11350 ff.