Study of cage-like diamondoid polymeric nitrogen N10 confined inside single-wall carbon-nanotube

被引：5

作者：

Liu, Shuang ^{[1
]}

Li, Hai-yan ^{[1
]}

Yao, Zhen ^{[1
]}

Lu, Shuangchen ^{[2
]}

机构：

[1] Jilin Univ, Coll Phys, State Key Lab Superhard Mat, Changchun 130012, Peoples R China

[2] Jilin Univ, Dept Radiotherapy, Hosp 2, 218 Ziqiang St, Changchun 130041, Peoples R China

来源：

MATERIALS TODAY COMMUNICATIONS | 2021年 / 26卷

基金：

中国国家自然科学基金; 国家重点研发计划;

关键词：

High energy density material; Nanotube confinement effect; ab initio calculation; Molecular dynamics; Electronic properties;

D O I：

10.1016/j.mtcomm.2020.101670

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Cage-like diamondoid polymeric nitrogen N-10 is captured at ambient conditions, when it is confined within a (8, 0) zigzag single wall carbon nanotube using ab initio calculations. The excellent energy-related properties, combined with the high polymeric nitrogen ratio (23.81 %) and the high energy density (3.26 kJ/g) of the N-10@ (8, 0)CNT structure, allows it as a typical high energy density material. The decomposed energy barrier and decomposition temperature of a confined N-10 structure are 2.575 eV and 1100 K, respectively. The stable physical mechanism of the N-10@(8, 0)CNT peapod structure is the complex electronic orbital hybridization interaction as well as the formed covalent bond between N-10 and CNTs.

引用

页数：6