双壁碳纳米管夹层中稳定碘链、溴链螺旋性的研究  

Helicity analysis of stable iodine and bromine chains betweenthe interlayer of double-walled carbon nanotubes

作　　者：付静 姚震[2] FU Jing;YAO Zhen(Department of Basic Science,Jilin Institute of Architecture and Technology,Changchun 130114,China;State Key Laboratory of Superhard Materials,Jilin University,Changchun 130012,China)

机构地区：[1]吉林建筑科技学院基础科学部,吉林长春130114 [2]吉林大学超硬材料国家重点实验室,吉林长春130012

出　　处：《东北师大学报（自然科学版）》2020年第2期86-91,共6页Journal of Northeast Normal University(Natural Science Edition)

基　　金：国家自然科学基金青年科学基金资助项目(11504150).

摘　　要：利用经典范德瓦尔斯力场系统地研究了填充在双壁碳纳米管夹层中稳定碘链和溴链的螺旋性.分析了系统的相互作用(包括管壁-链相互作用和链-链相互作用)对其螺旋链的影响机理.结果表明:单螺旋链的螺旋性由于缺失链-链相互作用而不确定;双、三、四、五、六螺旋链的最佳螺旋角随螺旋半径和链指数的增加而减小;链-链之间的排斥和吸引相互作用分别诱导较小和诱导较大螺旋性的螺旋链,当螺旋半径相同时,溴链比碘链拥有更小的螺旋性.因此,稳定螺旋链的螺旋性主要取决于链-链之间的相互作用.The helicities of encapsulated iodine chains and bromine chains between the interlayer of double-walled carbon nanotubes are studied by using the conventional van der Waals interaction potential.The results show that the helicity of single helical chain structure cannot be determined due to the absence of the chain-chain interaction.For the considered double,triple,quadruple,quintuple and sextuple helical chains,the helicity decreases with the increasing helical radius and chain index.The small and large helical angles of chain structures can be induced by the repulsive and attractive chain-chain interaction,respectively.For comparison,the bromine chain has a smaller helicity than the iodine chain with the same helical radius.Thus,the helicity of chains structure is mainly depends on the chain-chain interaction.

关 键 词：碳纳米管 螺旋链 范德瓦尔斯势 

分 类 号：O469[理学—凝聚态物理]