位置：成果数据库 > 期刊 > 期刊详情页
Na掺杂对C20H20分子的电子输运性质影响
  • ISSN号：1000-3290
  • 期刊名称：《物理学报》
  • 时间：0
  • 分类：O561.2[理学—原子与分子物理;理学—物理]
  • 作者机构：[1]鲁东大学物理学院,烟台264025
  • 相关基金：国家自然科学基金（批准号：10674114 10974078）资助的课题
作者： 程霞[1], 杨传路[1], 童小菲[1], 王美山[1], 马晓光[1]
关键词： Na@C20H20分子, 电子输运, 负微分电阻, Na@ C20H20molecule, electronic transport, negative differential resistance （NDR）
中文摘要：

利用第一性原理密度泛函理论和非平衡格林函数方法研究了Na@C20H20分子的电子输运性质.计算结果显示它的I-V曲线在偏圧[-1,1]V范围内表现出了较好的线性特性,出现了明显的负微分电阻现象,并得到其平衡电导为0.0101G0.通过与Li@C20H20分子对比分析,发现掺杂Na不仅能提高C20H20分子的电子输运能力,而且分子的化学稳定性也明显改善,更适合作为分子器件备选物.

英文摘要：

Using first-principles density functional theory and non-equilibrium Green’s function method,we investigate the electronic transport properties of Na@ C20 H20 molecule. The calculational results show that the I-V curve exhibits good linear characteristic in the range of bias [-1,1]V, and shows obvious negative differential resistance （ NDR ） characteristics. The equilibrium conductance of Na@C20H20 molecule is 0. 0101 G0. Comparing the results with those of Li@C20H20molecule,we find that doping Na can improve both the electronic transport capacity and the chemistry stability of C20H20 molecule,which makes it more suitable as candidate of molecular device.

同期刊论文项目
含两种离解极限分子体系的解析势能函数和动力学研究
期刊论文 39
CH4F全维解析势能函数
期刊论文 41
同项目期刊论文
Geometrical, energetic and electronic properties of Au-n-(C3H6O)m complexes (n=3, 5, m <= n): A d
Geometrical and Electronic Properties of the Clusters of C-20 Cage Doped with Alkali Metal Atoms
The geometric, electronic and magnetic properties of FenOm+ (n+m=6) clusters: a density functional t
Quasi-Classical Trajectory Study of the N(2D) + H2(X1ΣG +) → NH(X3Σ−)+ H(2S)
High-efficiency storage of lithium with single-walled carbon nanotubes
Quasi-classical Trajectory Study of the Ne + H-2(+) -> NeH+ + H Reaction Based on Global Potential E
Na effect on the electronic transport properties of C-20 H-20 molecule
Isotopic Effects on Stereodynamics for Ca plus HCl, Ca plus DCl, and Ca plus TCl Reactions
Collision Energies Effect on Stereodynamics for Ne + H-2(+) -> NeH+ + H Reaction
Interactions of M-z-X complexes (M = Cu, Ag, and Au; X = He, Ne, and Ar; and z = +/- 1)
The geometric structure and electronic properties of Fe3O3+ clusters
Spectroscopic properties and vibrational levels for X-2 Sigma(+) and A(2)Pi states of CS+ molecule:
Isotopic effects on the stereodynamics for the Ne + H-2(+)/Ne + HD+/Ne + HT+ reactions
Crystallization of alkane melts induced by carbon nanotubes and graphene nanosheets: a molecular dyn
Ab initio investigations of the charge transport properties of endohedral M@C-20 (M = Na and K) meta
Theoretical study on the complexes of He, Ne and Ar
An Idea to Produce Composite Nanowires with Copper Nanoparticles Filling Into Carbon Nanotubes
Analytical potential energy function and spectroscopy parameters for B-1 Pi state of KH
Theoretical characteristics of the bound states of M-X complexes (M = Cu, Ag, and Au, and X = He, Ne
Geometry, electronic properties and magnetism of Fe(n) O(m)(+) (n plus m=4) clusters
Structural, electronic, and magnetic properties of FenOm+ (n plus m=5) clusters
A new analytical potential energy surface for the singlet state of He2H+
Dynamic mechanism for encapsulating two HIV replication inhibitor peptides with carbon nanotubes
The translocation of DNA oligonucleotide with the water stream in carbon nanotubes
Orientation effect on the electronic transport properties of C-24 fullerene molecule
The analytical potential energy functions, spectroscopic parameters and ro-vibrational spectra of SH
Effect of functionalization on the interfacial binding energy of carbon nanotube/nylon 6 nanocomposi
Collision energy effect on the H '+BrH (nu=0, j=0) -> H ' Br+H reaction: A quasi-classical trajector
Stereodynamics of the reactions Ne+H-2(+)/Ne+D-2(+)/Ne+T-2
Effect of the reagent vibration on stereodynamics of the reaction Ca plus HCl -> CaCl plus H
FenOm^＋（n＋m=4）团簇的构型、电子结构特征和磁性
氧气分子在碳纳米管（20,20）表面的吸附研究
Ne与H2^＋/HD^＋/HT^＋反应的同位素效应
Geometrical, energetic and electronic properties of Aun-（C3H6O）m complexes （n= 3, 5, m ≤ n）： A density functional theory study
同位素对Ca＋HCl，Ca＋DCl，Ca＋TCl反应立体动力学性质的影响
Ab initio multi-reference configuration interaction of the low-lying states of the AsP molecule
MRSDCI study on potential energy curves and ro-vibrational spectra of the BBr molecule
Dominant role of the interstitial 4d transition-metal in TM@Zr12Z (TM = Y-Cd, Z=0, +/- 1) icosahedra
β-Si3N4电子结构和红外和拉曼频率的第一性原理研究
Interactions between single-walled carbon nanotubes and polyethylene/polypropylene/polystyrene/poly(
Modified potential energy surface and time-dependent wave packet dynamics study for Cl + CH4 -> H
The recurrence spectra of Rydberg HeH+ molecule ion in a magnetic field
Structural, electronic, and magnetic properties of Fe3C2 cluster
The stereodynamics of the two reactions: H + LiH+(v=0, j=0) -> H2 + Li+ and H+ + LiH(v=0, j=0) -&
First-principles study of structure and quantum transport properties of C-20 fullerene
Investigation of (5,0) carbon nanotube-like boron structures using density functional theory
The theoretical character of the X 1∑+ and A1∑+ states of ScN
Density Functional Theory Studies of Aun+(CH3OH)m (n=3, 5, m=1-5) Complexes
Theoretical characters of the ground states of YbX (X = F, Cl, Br, I, At)
Theoretical study on the complexes of He, Ne and Ar
First-principles study of transport properties of endohedral Li@C20 metallofullerene
BH分子基态和激发态解析势能函数和光谱性质
First-Principles Study of Electronic Transport Properties of Dodecahedrane C20H20 and Its Endohedral
MRCI potential energy curves and analytical potential energy functions for the X-2 Sigma(+) and (2)P
Multireference configuration interaction potential curve and analytical potential energy function of
多参考组态相互作用方法计算研究XOn(X=S, Cl；n=0,±1)的解析势能函数和光谱常数
MRCI study on the potential energy curves and spectroscopic parameters of the ground and low-lying e
反应物的振动对碰撞反应(He,HD+)积分截面的影响
FenOm^＋（n＋m=4）团簇的构型、电子结构特征和磁性
氧气分子在碳纳米管（20,20）表面的吸附研究
Ne与H2^＋/HD^＋/HT^＋反应的同位素效应
Theoretical study of the influence of intense femtosecond laserfield on the evolution of the wave packet and the population of NaRbmolecule
激光场强度对NO电子态粒子数布居影响的理论研究
C_（20）F_（20）分子电子输运性质的第一性原理研究
Si_mC_n（m＋n≤7）团簇的密度泛函研究
The theoretical character of the X^1∑^＋ and A^1∑^＋ states of ScN
Geometrical, energetic and electronic properties of Aun-（C3H6O）m complexes （n= 3, 5, m ≤ n）： A density functional theory study
（SiO_2）_n~-（n≤7）团簇的密度泛函研究
多参考组态相互作用方法计算研究XO^n（X=S，Cl；n=0，±1）的解析势能函数和光谱常数
MRCI方法研究BN分子结构和解析势能函数
Si（001）-2×1重构表面吸附锂原子的第一性原理研究
Multireference configuration interaction potential curve and analytical potential energy function of the ground and low-lying excited states of CdSe
Control of reaction channels of CsI molecule by ultra-short laser pulse
同位素对Ca＋HCl，Ca＋DCl，Ca＋TCl反应立体动力学性质的影响
期刊信息
  • 《物理学报》
  • 北大核心期刊（2011版）
  • 主管单位:中国科学院
  • 主办单位:中国物理学会 中国科学院物理研究所
  • 主编：欧阳钟灿
  • 地址：北京603信箱(中国科学院物理研究所)
  • 邮编：100190
  • 邮箱：apsoffice@iphy.ac.cn
  • 电话：010-82649026
  • 国际标准刊号：ISSN：1000-3290
  • 国内统一刊号：ISSN：11-1958/O4
  • 邮发代号:2-425
  • 获奖情况:
  • 1999年首届国家期刊奖,2000年中科院优秀期刊特等奖,2001年科技期刊最高方阵队双高期刊居中国期刊第12位
  • 国内外数据库收录:
  • 美国化学文摘（网络版）,荷兰文摘与引文数据库,美国工程索引,美国科学引文索引（扩展库）,英国科学文摘数据库,日本日本科学技术振兴机构数据库,中国中国科技核心期刊,中国北大核心期刊（2004版）,中国北大核心期刊（2008版）,中国北大核心期刊（2011版）,中国北大核心期刊（2014版）,中国北大核心期刊（2000版）
  • 被引量:49876