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- Title
Helical Carbon Segment in Carbon-Boron-Nitride Heteronanotubes: Structure and Nonlinear Optical Properties.
- Authors
Zhong, Rong‐Lin; Sun, Shi‐Ling; Xu, Hong‐Liang; Qiu, Yong‐Qing; Su, Zhong‐Min
- Abstract
Carbon-boron-nitride heteronanotubes have attracted much interest owing to their adjustable properties and wide applications in many fields. In this work, the structures and first hyperpolarizabilities ( β0) of a series of HA- n and isoelectronic PA- n heteronanotubes are investigated, in which HA- n is composed of a helical C segment and BN segment, and PA- n is composed of an arc C segment and BN segment. Interestingly, the helix C segment in HA-9 leads to a fascinating long-range charge-transfer character. As a result, the β0 value of HA-9 is 1.80×104 a.u., which is much larger than that of PA-9 (4.99×103 a.u.). Significantly, the β0 value of the C segment in HA-9 is 1.72×104 a.u., whereas that of the BN segment in HA-9 is much smaller (7.48×102 a.u.). In this context, the larger β0 value of HA-9 is essentially induced by the helix topological effect of the C segment. It is our expectation that this new knowledge about heteronanotubes might provide more ideas for further exploration of sp2-hybridized carbon segments with special topologies.
- Subjects
CHARGE transfer; BORON nitride; CARBON nanotubes; NONLINEAR optical materials; QUANTUM chemistry
- Publication
ChemPlusChem, 2014, Vol 79, Issue 5, p732
- ISSN
2192-6506
- Publication type
Article
- DOI
10.1002/cplu.201300381