NDLI: Probing the linear and nonlinear optical properties of nitrogen-substituted carbon nanotube

Content Provider	Springer Nature Link
Author	Sun, Shi Ling Hu, Yang Yang Xu, Hong Liang Su, Zhong Min Hao, Li Zhu
Copyright Year	2012
Abstract	In view of their intriguing structural and electrical properties, the linear and nonlinear optical (NLO) responses of six carbon nanotube (CNT) molecules substituted by nitrogen atoms at one end have been explored by using the CAM-B3LYP method. Molecules 1, 2 and 3 were obtained by increasing the lengths of the CNTs, and 1-Li, 2-Li and 3-Li were constructed by doping one Li atom into the N-substituted end of 1, 2 and 3 (mentioned above), respectively. Two effective approaches have been proposed to increase nonlinear optical properties(NLO): increasing the length of the CNT as well as doping one Li atom into the N-substituted end. The results show that both the linear polarizabilities (α 0) and nonlinear first hyperpolarizabilities (β tot) values increase with increasing the lengths of the CNTs: 188 of 1 < 307 of 2 < 453 of 3 for α 0 and 477 of 1 < 2654 of 2 < 3906 au of 3 for β tot. Significantly, compared with the non-doped CNTs, the β tot values are remarkably enhanced by doping one Li atom into the N-substituted end: 477 of 1 < 23258 of 1-Li, 2654 of 2 < 37244 of 2-Li, and 3906 of 3 < 72004 au of 3-Li. Moreover, the β vec values show a similar trend to the β tot values. Our results may be beneficial to experimentalists in exploring high-performance nonlinear optical materials based on CNT. Figure The first hyperpolarizabilities increase with increasing the lengths of the CNTs. Significantly, compared with the Non-doped CNTs, the first hyperpolarizabilities are remarkably enhanced by doping one Li atom into the N-substituted end
Starting Page	3219
Ending Page	3225
Page Count	7
File Format	PDF
ISSN	16102940
Journal	Journal of Molecular Modeling
Volume Number	18
Issue Number	7
e-ISSN	09485023
Language	English
Publisher	Springer-Verlag
Publisher Date	2012-01-14
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	First hyperpolarizability Li-doped effect Nitrogen-substituted carbon nanotube Polarizability Health Informatics Computer Application in Life Sciences Life Sciences Molecular Medicine Biomedicine general Computer Applications in Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Physical and Theoretical Chemistry Computational Theory and Mathematics Catalysis Inorganic Chemistry Computer Science Applications

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

Optical and vibrational properties of 1,2-benzenedicarboxylic anhydride

Ab initio Hartree-Fock calculations on linear and second-order nonlinear optical properties of new acridine-benzothiazolylamine chromophores

Carbon doped boron phosphide nanotubes: A computational study

Exploration of the origin of large first hyperpolarizabilities of trisaza-bridged (36) fulleroids

Self-assembly of DNA on a gapped carbon nanotube

Third-order nonlinear optical materials: practical issues and theoretical challenges

How lithium atoms affect the first hyperpolarizability of BN edge-doped graphene

An unusual feature of end-substituted model carbon (6,0) nanotubes

Density functional investigation of hydrogen gas adsorption on Fe−doped pristine and Stone−Wales defected single−walled carbon nanotubes

Probing the linear and nonlinear optical properties of nitrogen-substituted carbon nanotube

Similar Documents

Optical and vibrational properties of 1,2-benzenedicarboxylic anhydride

Ab initio Hartree-Fock calculations on linear and second-order nonlinear optical properties of new acridine-benzothiazolylamine chromophores

Carbon doped boron phosphide nanotubes: A computational study

Exploration of the origin of large first hyperpolarizabilities of trisaza-bridged (36) fulleroids

Self-assembly of DNA on a gapped carbon nanotube

Third-order nonlinear optical materials: practical issues and theoretical challenges

How lithium atoms affect the first hyperpolarizability of BN edge-doped graphene

An unusual feature of end-substituted model carbon (6,0) nanotubes

Density functional investigation of hydrogen gas adsorption on Fe−doped pristine and Stone−Wales defected single−walled carbon nanotubes

Probing the linear and nonlinear optical properties of nitrogen-substituted carbon nanotube