Adsorption of gas molecules on a manganese phthalocyanine molecular device and its possibility as a gas sensor
Author:
Affiliation:
1. School of Physics
2. State Key Laboratory of Crystal Materials
3. Shandong University
4. Jinan 250100
5. People's Republic of China
6. School of Physics and Optoelectronics Engineering
7. Ludong University
8. Yantai 264025
Abstract
A theoretical investigation of the gas detection performance of manganese(ii) phthalocyanine (MnPc) molecular junctions for six different gases (NO, CO, O2, CO2, NO2, and NH3) is executed through a non-equilibrium Green's function technique in combination with spin density functional theory.
Funder
National Natural Science Foundation of China
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2018/CP/C7CP06760G
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