Record Details

Ab-initio Study of Vibrational Properties of the Most Stable ZnTe Nanoclusters

NOPR - NISCAIR Online Periodicals Repository

View Archive Info
 
 
Field Value
 
Title Ab-initio Study of Vibrational Properties of the Most Stable ZnTe Nanoclusters
 
Creator Pandey, Dheeraj Kumar
Anilesh
Yadav, P S
 
Subject Nanoclusters
Vibrational properties
Raman Activity
IR Intensity
DFT study
 
Description 189-195
An ab-initio investigation has been conducted for exploring the vibrational properties of very small size ZnxTey (x + y = 2 to 5
atoms) nanoclusters, which are obtained by density functional theory method (B3LYP-DFT/LANL2DZ). We have predicted here
the vibrational frequencies, Infrared intensities (IR), Relative Infrared intensities and Raman scattering activities of the most stable
ZnxTey (x + y = 2 to 5 atoms) nanoclusters. The structure having minimum energy in comparison to other structures having same
values of “x” and “y” is considered as most stable. The zero point energy correction is also considered. ZnTe4 nanoclusters do not
show any stable structure as all their configurations have at least one or more imaginary vibrational frequencies leading to their
instability. The vibrational frequencies having higher values of each most stable nanocluster corresponds to the asymmetrical and
symmetrical stretching vibrations whereas the frequencies having lower values corresponds to rocking, breathing, wagging and the
out of plane vibrations of Zn and Te atoms of their corresponding nanocluster.
 
Date 2024-02-23T04:46:53Z
2024-02-23T04:46:53Z
2024-02
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://nopr.niscpr.res.in/handle/123456789/63397
https://doi.org/10.56042/ijpap.v62i3.7003
 
Language en
 
Publisher NIScPR-CSIR,India
 
Source IJPAP Vol.62(03) [March 2024]