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Analysis of uric acid adsorption on armchair silicene nanoribbons: a DFT study.

Author(s): Tarun T, Randhawa DKK, Singh P, Choudhary BC, Walia GK, Kaur N

J Mol Model. 2020 Feb 27;26(3):63 Authors: Tarun T, Randhawa DKK, Singh P, Choudhary BC, Walia GK, Kaur N

Article GUID: 32108912
Title:Analysis of uric acid adsorption on armchair silicene nanoribbons: a DFT study.
Authors:Tarun T,  Randhawa DKK,  Singh P,  Choudhary BC,  Walia GK,  Kaur N
Link:https://www.ncbi.nlm.nih.gov/pubmed/32108912?dopt=Abstract
DOI:10.1007/s00894-020-4313-z
Category:J Mol Model
PMID:32108912
Dept Affiliation: ENCS
1 Department of Electrical and Computer Engineering, Concordia University, Montreal, Canada.
2 Department of Electronics and Communication Engineering, Guru Nanak Dev University Regional Campus, Jalandhar, Punjab, India. deepkamal.ece@gndu.ac.in.
3 Applied Science Department, National Institute of Technical Teachers' Training and Research (NITTTR), Chandigarh, India.
4 Department of Electronics and Electrical Engineering, Lovely Professional University, Phagwara, Punjab, India.

Description:

Analysis of uric acid adsorption on armchair silicene nanoribbons: a DFT study.

J Mol Model. 2020 Feb 27;26(3):63

Authors: Tarun T, Randhawa DKK, Singh P, Choudhary BC, Walia GK, Kaur N

Abstract

Density functional theory based first-principles investigation study is done on armchair silicene nanoribbons (ASiNRs) for adsorption of uric acid molecule. Pristine and defect-induced variants of ASiNR are considered, and the electronic and transport properties are calculated with the adsorption. The pristine ASiNR with zero band gap is engineered with defect to create a band gap, and a significant change in the band structure of defective ASiNR after the adsorption is observed. The adsorption energy of the defective complex is calculated as -?9.21 eV which is more compared to that of the pristine counterpart, whose adsorption energy comes out to be 7.76 eV. The study shows that introduction of defect reduced the sensitivity of ASiNR toward uric acid molecule.

PMID: 32108912 [PubMed - as supplied by publisher]