A first-principles study of Ag clusters adsorption on porphyrin-like N4[sbnd]CNT: Geometric and electronic properties

Abstract

Using first-principles theory, this paper investigates the Agn-clustering (n = 1~4) effect on the geometric and electronic behaviors of N4CNT. 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 AgnN4CNT. 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 N4CNT and enhancing the electrical conductivity of the whole systems. Besides, Ag3N4CNT is the most stable and the easiest to be generated among AgnN4CNT systems, which can be grown from Ag2N4CNT attaching another single Ag atom or the detachment of Ag4N4CNT 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 AgnN4CNT to help explore its potential application in the future.