Geometry, and normal modes of vibration (3N-6) for di and tetra-rings layer (6, 0) linear (Zigzag) swcnts ; a DFT treatment
Other Title(s)
الشكل الهندسي و ترددات و أنماط الاهتزاز و الإحداثيات المتعامدة بعدد (3N-6) و شدة امتصاص الأشعة تحت الحمراء لأنبوبي نانوكاربون ثنائي و رباعي الطبقة الحلقية نوع SWCNT (Zigzag) (6, 0)
Joint Authors
Kubbah, Rihab Majid
Samawi, Khalidah Ubayd
Source
Issue
Vol. 16, Issue 3 (sup) (30 Sep. 2019), pp.726-739, 14 p.
Publisher
University of Baghdad College of Science for Women
Publication Date
2019-09-30
Country of Publication
Iraq
No. of Pages
14
Main Subjects
Topics
Abstract EN
Density Functional Theory (DFT) method of the type (B3LYP) and a Gaussian basis set (6-311G) were applied for calculating the vibration frequencies and absorption intensities for normal coordinates (3N-6) at the equilibrium geometry of the Di and Tetra-rings layer (6, 0) zigzag single wall carbon nanotubes (SWCNTs) by using Gaussian-09 program.
Both were found to have the same symmetry of D6d point group with C--C bond alternation in all tube rings (for axial bonds, which are the vertical C--Ca bonds in rings layer and for circumferential bonds C—Cc in the outer and mid rings bonds).
Assignments of the modes of vibration IR active and inactive vibration frequencies (symmetric and asymmetric modes) based on the image modes applied by the Gaussian 09 display.
The whole relations for the vibration modes were also done including CH stretching, C--C stretching, δCH, δring (δC--C--C) deformation in plane of the molecule) and CH, ring (C--C--C) deformation out of plane of the molecule.
The assignment also included modes of puckering, breathing and clock-anticlockwise bending vibrations
American Psychological Association (APA)
Kubbah, Rihab Majid& Samawi, Khalidah Ubayd. 2019. Geometry, and normal modes of vibration (3N-6) for di and tetra-rings layer (6, 0) linear (Zigzag) swcnts ; a DFT treatment. Baghdad Science Journal،Vol. 16, no. 3 (sup), pp.726-739.
https://search.emarefa.net/detail/BIM-899918
Modern Language Association (MLA)
Kubbah, Rihab Majid& Samawi, Khalidah Ubayd. Geometry, and normal modes of vibration (3N-6) for di and tetra-rings layer (6, 0) linear (Zigzag) swcnts ; a DFT treatment. Baghdad Science Journal Vol. 16, no. 3 (Supplement) (2019), pp.726-739.
https://search.emarefa.net/detail/BIM-899918
American Medical Association (AMA)
Kubbah, Rihab Majid& Samawi, Khalidah Ubayd. Geometry, and normal modes of vibration (3N-6) for di and tetra-rings layer (6, 0) linear (Zigzag) swcnts ; a DFT treatment. Baghdad Science Journal. 2019. Vol. 16, no. 3 (sup), pp.726-739.
https://search.emarefa.net/detail/BIM-899918
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 738-739
Record ID
BIM-899918