LAUSR

Abstract Using first-principles theory, this paper investigates the Agn-clustering (n=1∼4) effect on the geometric and electronic behaviors of N4-CNT. The band structure, density of state, total charge density, charge density difference and frontier molecular orbital theory are used to comprehensively understand the physicochemical properties of AgnN4-CNT. Our results indicate that the binding force of Agn clusters become stronger after their adsorption, which behaves as electron donators redistribute the electron density of the whole systems largely, deforming the electronic behavior of N4-CNT and enhancing the electrical conductivity of the whole systems. Besides, Ag3N4-CNT is the most stable and the easiest to be generated among AgnN4-CNT systems, which can be grown from Ag2N4-CNT attaching another single Ag atom or the detachment of Ag4N4-CNT releasing an Ag atom, as further supported by the FMO analysis. The magnetic property of Ag1 and Ag3 clusters after adsorption are weakened while Ag2 and Ag4 clusters remain nonmagnetic behavior. Our work means to shed light on the physicochemical properties of AgnN4-CNT to help explore its potential application in the future.