Curvature and Size Effects on Reactivities of Mono-to Octa-vacancies in a(5,5) Single-walled Carbon Nanotube  

作　　者：贾桂霄 李磊 王晓霞 孙松松 包金小 安胜利 

机构地区：[1]School of Materials and Metallurgy, Inner Mongolia University of Science and Technology [2]The Inner Mongolia Autonomous Region Key Lab of Novel Functional Ceramics and Devices

出　　处：《Chinese Journal of Structural Chemistry》2017年第4期621-630,共10页结构化学（英文）

基　　金：Supported by Talent Incubation Funding of School of Materials and Metallurgy(2014CY012);Produce-Learn-Research project of Inner Mongolia University of Science&Technology(PY-201502)

摘　　要：Defect curvature was developed based on our previously proposed direction curvature theory. Defect curvature, as a universal criterion, was used to identify vacancy formation energies E_f of mono-vacancies to octa-vacancies in a（5,5） tube. An ab initio calculation results showed that E_f decreased with increasing the defect curvature K_（V_s）（s = 1~8）. The structures with removed carbon atoms along zigzag chain or the tubular axis were the most stable in each kind of Vs, because their corresponding K_（V_s） was the largest. In addition, local product structures disturbed the variation rule of E_f as K_（V_s）. There was an odd-even oscillation rule in the smallest E_f among each kind of Vs as the s value and vacancies V2, V4 and V6 were more stable. The stabilities of the related vacancy structures were confirmed by two dissociation processes.Defect curvature was developed based on our previously proposed direction curvature theory. Defect curvature, as a universal criterion, was used to identify vacancy formation energies E_f of mono-vacancies to octa-vacancies in a（5,5） tube. An ab initio calculation results showed that E_f decreased with increasing the defect curvature K_（V_s）（s = 1~8）. The structures with removed carbon atoms along zigzag chain or the tubular axis were the most stable in each kind of Vs, because their corresponding K_（V_s） was the largest. In addition, local product structures disturbed the variation rule of E_f as K_（V_s）. There was an odd-even oscillation rule in the smallest E_f among each kind of Vs as the s value and vacancies V2, V4 and V6 were more stable. The stabilities of the related vacancy structures were confirmed by two dissociation processes.

关 键 词：defect curvature atomic vacancies vacancy formation energies density functional theory 

分 类 号：O613.71[理学—无机化学] TB383.1[理学—化学]