CAJ | 학술논문

采用基于第一性原理的密度泛函理论（ DFT）和局域密度近似（ LDA）方法，优化计算得到碳纳米管（ CNT），硼原子取代碳原子及其吸附氖原子前后系统的几何结构，能量，电子能带和态密度．结果显示，碳纳米管的能带结构与石墨的层状几何结构相似，能量的变化只在kz =0和kz =0．5平面之间沿着c轴方向出现．B原子取代C原子使价带和导带分别分裂为两个和三个能带．对Ne原子的吸附使价带能量沿着c轴方向升高并导致Fermi面附近的态密度下降．Ne原子的吸附在谷位H最稳定，顶位A其次．C－C间σ键的弯曲使Ne原子吸附在桥位b1比桥位b2处更为稳定．Ne原子在管外的吸附均为放热过程，而管内则为吸热过程．结构分析表明Ne原子对C原子有排斥作用，对B原子却具有吸引作用．B原子取代C原子的位置略凸出于CNT的管壁之外，使Ne原子的吸附能增加．
채용기우제일성원리적밀도범함이론（ DFT）화국역밀도근사（ LDA）방법，우화계산득도탄납미관（ CNT），붕원자취대탄원자급기흡부내원자전후계통적궤하결구，능량，전자능대화태밀도．결과현시，탄납미관적능대결구여석묵적층상궤하결구상사，능량적변화지재kz =0화kz =0．5평면지간연착c축방향출현．B원자취대C원자사개대화도대분별분렬위량개화삼개능대．대Ne원자적흡부사개대능량연착c축방향승고병도치Fermi면부근적태밀도하강．Ne원자적흡부재곡위H최은정，정위A기차．C－C간σ건적만곡사Ne원자흡부재교위b1비교위b2처경위은정．Ne원자재관외적흡부균위방열과정，이관내칙위흡열과정．결구분석표명Ne원자대C원자유배척작용，대B원자각구유흡인작용．B원자취대C원자적위치략철출우CNT적관벽지외，사Ne원자적흡부능증가．
Based on density functional theory (DFT) and local density approximation (LDA) methods, the ge-ometries, the energies, electronic bands and density of states are optimized and calculated for the adsorption of neon atoms on carbon nanotubes (CNT) doped with boron atoms.The results show that the energy bands of CNT have a topology similar to the layered geometry of graphite .The energy changes of the bands between the two planes of kz=0 and kz=0.5 occur only along the c-axis direction.The substituting boron atom splits the va-lence and conduction bands into two and three energy bands , respectively .The adsorption of neon atom makes the energy of the valence band rise along the c -axis direction , and the density of states near the Fermi surface decreases .The valley site H is the most stable site for the adsorption of neon atom , and the top site A is the sec-ond .The bending of the carbonic σbond along the circumferential direction makes the bridge site b 1 more stable for the adsorption of neon than the bridge site b 2 .All the adsorptions of neon atoms outside of the CNT are exo-thermic;however that inside the tube endothermic .The analysis shows the repulsion of the neon on carbon atoms and the attraction to the boron atom .Protruding slightly beyond the wall of the CNT , the substituting boron atom makes the adsorption exothermic energy of neon atom increase .