We found a match
Your institution may have rights to this item. Sign in to continue.
- Title
Effect of the introduction of H atoms on the transport properties of free base naphthalocyanine.
- Authors
LI Dongxue; CHEN Yiming; ZHAO Wanzhu; BIAN Jiangyu; CHANG Yingfei
- Abstract
The molecular geometries and transport properties of free base naphthalocyanine (H2Nc) and its derivative H4 Nc were examined using a combination of density functional theory and non-equilibrium Green's function. It was observed that the introduction of H atoms heightened the steric hindrance effect in the central cavity of H4Nc, resulting in its transformation from a planar to a saddle-shaped structure. A- nalysis of the current-voltage (I-V) curves revealed distinctive responses to bias for the H2Nc and H4Nc molecular junctions. Specifically, the current through the H2Nc molecular junction remained consistently low in the range of 0.0 to 0.8 V, while the H4Nc molecular junction shows a notable negative differential resistance (NDR) effect in the 0.3 to 0.5 V range.
- Subjects
GREEN'S functions; MOLECULAR shapes; ATOMS; DENSITY functional theory; STERIC hindrance; NON-equilibrium reactions
- Publication
Journal of Molecular Science, 2024, Vol 40, Issue 1, p77
- ISSN
1000-9035
- Publication type
Article
- DOI
10.13563/j.cnki.jmolsci.2024.20.026