硫化锌纳米管稳定性、电子性质和磁性质的比较研究(英文)  

Stability,Electronic and Magnetic Properties of ZnS Nanotubes:A Comparative Study

作　　者：陈红霞[1,2] 刘成林[1] 

机构地区：[1]盐城师范学院物理科学与电子技术学院,江苏盐城224002 [2]南京航空航天大学理学院,江苏南京210016

出　　处：《计算物理》2013年第1期148-158,共11页Chinese Journal of Computational Physics

基　　金：Supported by National Science Foundation of china(11247235);Natural Science Foundation of Jiangsu Higher Education(11KJB140013);Qingtan Project(QLP)

摘　　要：用第一性原理方法系统地研究硫化锌纳米管的稳定性、电子性质和掺杂磁性质.比较三种纳米管的稳定性.研究表明,六边形截面的双壁管的稳定性最高,相同截面的单壁管稳定性次之,而圆截面的之字形和扶手椅纳米管稳定性最低.电子能带结构计算表明它们都是直接带隙半导体.纳米管表面氢吸附后,六边形截面的单壁管转变为间接带隙半导体.研究了磁性原子掺杂六边形截面管的磁性质.发现掺杂纳米管的形成能比纯纳米管的形成能低,说明掺杂过程是一个放热反应.纳米管的总磁矩等于掺杂的磁性原子的磁矩.这些单掺杂纳米管在可调磁的新材料方面有潜在的应用价值.Electronic and magnetic properties of ZnS nanotubes （NTs） were investigated systematically using first-principles approach. A double-wall NT （DWNT） with hexagonal cross section （HCS） shows higher stability, while zigzag and armchair NTs with round cross section （RCS） show lower stability than single-wall NT （SWNT） with HCS. Electronic band structures show that they are direct band gap semiconductors. With hydrogen adsorption, SWNT with HCS transform into indirect band gap semiconductor. Magnetic properties of ZnS NTs doped with transition-metal（TM） atoms （ Cr, Mn, Fe, Co, and Ni） are calculated. Formation energies of doped NTs are smaller than those of the pristine ones, indicating that doing process is an exothermic reaction. All NTs have atom-like magnetic moments mainly due to 3d component of the TM atoms. Monodoped NTs have potential utility in materials with tunable magnetic properties.

关 键 词：密度泛函理论 纳米管 稳定性 电子性质 磁性质 

分 类 号：O469[理学—凝聚态物理]