兰州大学学报（自然科学版）
蘭州大學學報（自然科學版）
란주대학학보（자연과학판）
JOURNAL OF LANZHOU UNIVERSITY（NATURAL SCIENCES）
2014年
2期
284-288
,共5页
柳福提%程艳%陈向荣%程晓洪%周亚鑫
柳福提%程豔%陳嚮榮%程曉洪%週亞鑫
류복제%정염%진향영%정효홍%주아흠
密度泛函理论%非平衡格林函数%电子输运%硅原子链
密度汎函理論%非平衡格林函數%電子輸運%硅原子鏈
밀도범함이론%비평형격림함수%전자수운%규원자련
density functional theory%non-equilibrium Green function%electronic transport%silicon atomic chain
运用密度泛函理论结合非平衡格林函数对6个Si原子构成的直线链两侧以对顶位、对空位分别与理想Au (100)3×3半无限电极耦合的纳米结点结构的电子输运特性进行了第一性原理计算。计算结果得到对空位结构比对顶位结构更稳定，电导性也更好，电导随着正负电压的增大而略有减小，且呈现出对称性变化，其电流电压曲线表现出线性特征。
運用密度汎函理論結閤非平衡格林函數對6箇Si原子構成的直線鏈兩側以對頂位、對空位分彆與理想Au (100)3×3半無限電極耦閤的納米結點結構的電子輸運特性進行瞭第一性原理計算。計算結果得到對空位結構比對頂位結構更穩定，電導性也更好，電導隨著正負電壓的增大而略有減小，且呈現齣對稱性變化，其電流電壓麯線錶現齣線性特徵。
운용밀도범함이론결합비평형격림함수대6개Si원자구성적직선련량측이대정위、대공위분별여이상Au (100)3×3반무한전겁우합적납미결점결구적전자수운특성진행료제일성원리계산。계산결과득도대공위결구비대정위결구경은정，전도성야경호，전도수착정부전압적증대이략유감소，차정현출대칭성변화，기전류전압곡선표현출선성특정。
The properties of electron transport through a linear silicon atomic chain, which was made up of 6 atoms and sandwiched between Au(100) 3 × 3 electrodes, was investigated with a combination of density functional theory and the non-equilibrium Green’s function method. The results show that the structure of hollow-hollow configuration was more stable than that of the top-top configuration, and it had greater equilibri-um conductance. With the increase of the positive and negative voltages, the conductance of the hollow-hollow configuration decreased, and a symmetric change occurred. And the I-V curve of the hollow-hollow configu-ration showed linear characteristics.
