Theoretical Design And Conductive Research Of One-dimensional Dimetallic Atomic Alloy Nanowires

Nanowires,especially gold nanowires,have a wide range of applications in electrical and sensor fields due to their unique photoelectric properties.On account of poor stability and limiting applications,it is extremely urgent to design a new type of gold nanowires or even metal alloy nanowires through modification or reconstruction.Therefore,we stabilized the metal nanowires by clicking and designed a noval one-dimensional dimetallic monoatomic alloy nanowires to expand the application of nanowires in electrical conduction.Density functional method B3 LYP is used in this paper to conduct a theoretical study on the electronic and optical properties of the dimetallic molecular clusters based on the corrole in an isolated system firstly.The stability and photoelectric properties of the gold corrole monomer were calculated and analyzed to obtain the ground state's structure,and then other metal,silver and copper were added to construct dimetallic molecular clusters of different lengths.The molecular orbitals of the clusters are analyzed,and the electron cloud distribution of the front-line molecular orbitals mainly contributes to the s orbitals of the Cu/Ag atoms between the corrole rings,the d orbitals of the Au atoms on the corrole rings,and the p orbitals of N atoms.After calculating the binding energy,HOMO-LUMO energy gap,excitation energy and other data,the results show that the system has high stability and charge flow properties.In addition,the Mulliken charge of metal atoms in the system is calculated,and the valence state of the metal atom is identified by comparison with cluster molecules.It is obtained that there is a mixed metal valence state in the dimetallic molecular clusters system.The absorption spectrum results show that the system has strong absorption in the visible-infrared region and shows great optical properties.Then the PAW pseudo-potential method based on density functional theory andthe GGA-PBE functional are used for periodic calculation.For one-dimensional dimetallic alloy nanowires based on corrole,the configuration-optimized bond length data show the interaction between the metal atoms Au-Cu/Ag and the stability of the system.The bader charge of metal atoms in the standard valence state is analyzed,and the valence state of the metal is identified,so there is a mixed valence in the system.From the density of state diagram,the band gap of the system is small and it has good conductivity.The PDOS diagram shows that the total state density is the s orbital of the metal atom Cu/Ag between the s orbital of Au on the corrole ring.At the same time,we calculated the charged system and tried to compare it with the neutral system.The bond length data of the optimized configuration and the bader charge data of the metal atom are slightly different from the neutral system,and have better stability and electrical properties.In this paper,through a large number of theoretical calculations and property analysis,we predicted a newly constructed one-dimensional dimetallic monoatomic alloy nanowires with great stability and electronic conductivity,which provided theoretical guidance and ideas for the stabilization of gold nanowires in experiments and application.