scholarly journals Theoretical investigations on the geometric and electronic structures of polyacetylene molecule under the influence of external electric field

2009 ◽  
Vol 3 (11) ◽  
pp. 684-691 ◽  
Author(s):  
Y. W. Li ◽  
J. H. Yao ◽  
X. D. Zhu ◽  
C. J. Liu ◽  
J. Q. Jiang ◽  
...  
Keyword(s):  
Electric Field ◽  
External Electric Field ◽  
Electronic Structures ◽  
Theoretical Investigations

Theoretical investigations of structures and properties of Au and S substituted poly (2,3-di-(4′-hydroxyphenyl)-1,4-phenylene ethynyl) at different electric field intensities

2014 ◽  
Vol 13 (04) ◽  
pp. 1450025
Author(s):  
Jian Zhang ◽  
Li Guo
Keyword(s):  
Dipole Moment ◽  
Electric Field ◽  
External Electric Field ◽  
Electronic Structures ◽  
Molecular Orbitals ◽  
Molecular Wire ◽  
Total Dipole Moment ◽  
Structures And Properties ◽  
Theoretical Investigations ◽  
Original Point

Theoretical investigations on Au and S substituted poly (2,3-di-(4′-hydroxyphenyl)-1,4-phenylene ethynyl) as a molecular wire have been carried out by incorporating the external electric field (EF). The results demonstrate that both geometric and electronic structures of conjugated molecular wire are sensitive to EF. The Z component of the dipole moment and total dipole moment increases continuously since EF polarizes the molecule. Static EF modifies the frontline molecular orbitals and HLG. The I-V curve indicates the symmetrical trend respect to the original point.

POLARIZABILITY AND SHIELDING OF COAXIAL HYBRID DOUBLE-WALLED NANOTUBES: A FIRST-PRINCIPLES STUDY

2008 ◽  
Vol 07 (04) ◽  
pp. 793-803
Author(s):  
NUANXIANG LI ◽  
QUNXIANG LI ◽  
HAIBIN SU ◽  
Q. W. SHI ◽  
JINLONG YANG
Keyword(s):  
Carbon Nanotube ◽  
Boron Nitride ◽  
Electric Field ◽  
Electronic Properties ◽  
External Electric Field ◽  
First Principles ◽  
Electronic Structures ◽  
Outer Tube ◽  
Boron Nitride Nanotube ◽  
First Principles Study

First-principles studies on electronic structures, transverse polarizability, and shielding of two coaxial hybrid double-walled nanotubes consisting of carbon nanotube (CNT) and boron nitride nanotube (BNNT), namely CNT@BNNT and BNNT@CNT, are conducted. The interaction between inner and outer tubes is considerably weak. The polarizability of single-walled CNT is larger than that of single-walled BNNT due to the different electronic properties. In BNNT@CNT, the outer CNT with delocalized π-electrons character demonstrates a nearly complete shielding with the order of 90% of the inner BNNT from the transverse external electric field, while the outer BNNT has a relative small shielding of about 40% for the inner CNT in CNT@BNNT system. Moreover, the shielding of the outer tube can be appreciably enhanced by increasing the intertube separation.

Highly Tunable Electronic Structures of Phosphorene/Carbon Nanotube Heterostructures through External Electric Field and Atomic Intercalation

Nano Letters ◽  
2017 ◽  
Vol 17 (12) ◽  
pp. 7995-8004 ◽  
Author(s):  
Xiao-Qing Tian ◽  
Xiang-Rong Wang ◽  
Ya-Dong Wei ◽  
Lin Liu ◽  
Zhi-Rui Gong ◽  
...  
Keyword(s):  
Carbon Nanotube ◽  
Electric Field ◽  
External Electric Field ◽  
Electronic Structures

scholarly journals Electronic Structures and Induced-Hole Carriers of Covalent Semiconductors in External Electric Field

2014 ◽  
Vol 12 (0) ◽  
pp. 109-111 ◽  
Author(s):  
Aiichiro Sugiyama ◽  
Kohji Nakamura ◽  
Kazuhiro Sano ◽  
Toru Akiyama ◽  
Tomonori Ito
Keyword(s):  
Electric Field ◽  
External Electric Field ◽  
Electronic Structures
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