Open AccessAn ab -Initio Study of Stability Dependence on Structure of Zinc oxide Nanowires .
Author(s) -
Satyendra Kumar Singh,
Sanjay Prakash Kaushik,
Ramkrishna Thakur
Publication year - 2021
Publication title -
shodh sankalp journal
Language(s) - English
Resource type - Journals
ISSN - 2582-9033
DOI - 10.54051/shodh.2021.1.4.3
Subject(s) - zigzag , nanowire , ab initio , atom (system on chip) , zinc , materials science , ab initio quantum chemistry methods , hexagonal crystal system , structural stability , density functional theory , crystallography , computational chemistry , nanotechnology , chemistry , molecule , geometry , metallurgy , mathematics , organic chemistry , structural engineering , computer science , engineering , embedded system
The performed study has explored structural dependence of stability for different proposed shapes for Zinc Oxide nanowires by using pseudopotentials DFT calculations. 2-atom linear, 2-atom zigzag, 4-atom square and 6-atom hexagonal nanowire are the four different shapes under consideration and the study has been performed by using ABINIT code. Our findings indicate that 2 atom zigzag shaped nanowire has shown greatest stability