Title :
Electronic properties of gold-doped graphene nanoribbons
Author :
Xu, Jimmy M. ; Hu, Xue Hui ; Sun, Jian ; Yin, K.B. ; Lei, S.Y. ; Sun, L.T.
Author_Institution :
Key Lab. of MEMS of Minist. of Educ., Southeast Univ., Nanjing, China
Abstract :
The properties of graphene nanoribbons can be modified by impurity atoms. Recently, the migration of individual gold atoms doped in graphenic structures has been studied in situ by high-resolution transmission electron microscopy (HRTEM) [1]. Later, density-functional theory calculations were used to explain the dynamics of the gold atoms on substitutional sites in graphene [2]. In this article, we present the electronic properties of Au-doped graphene nanoribbons using first-principles calculations based on DMol3 package.
Keywords :
ab initio calculations; electronic structure; gold; graphene; nanostructured materials; C:Au; DMol3 package; HRTEM; density-functional theory calculations; electronic properties; first-principles calculations; gold atoms; gold-doped graphene nanoribbons; graphenic structures; high-resolution transmission electron microscopy; impurity atoms; migration; substitutional sites;
Conference_Titel :
Vacuum Electron Sources Conference and Nanocarbon (IVESC), 2010 8th International
Conference_Location :
Nanjing
Print_ISBN :
978-1-4244-6645-0
DOI :
10.1109/IVESC.2010.5644202
