位置：成果数据库 > 期刊 > 期刊详情页
氧气分子在碳纳米管（20,20）表面的吸附研究
  • ISSN号：1674-1056
  • 期刊名称：《中国物理B：英文版》
  • 时间：0
  • 分类：O647.3[理学—物理化学;理学—化学]
  • 作者机构：[1]鲁东大学物理学院,山东烟台264039
  • 相关基金：国家自然科学基金（NSFC-10674114 NSFC-10974078）
作者： 田利霞[1], 孙显航[1], 杨传路[1]
关键词： 碳纳米管, 吸附, 氧气分子, carbon nanotubes, adsorption, oxygen molecules
中文摘要：

采用等温（NVT）系综和分子动力学方法模拟了不同温度下两组氧气分子在碳纳米管表面和内部的吸附过程.计算结果显示碳纳米管对氧气分子有较强的吸附作用,温度可以控制碳纳米管上氧气分子的停留数量.

英文摘要：

Isothermal（NVT） ensemble and molecular dynamics simulations are used to study two different systems of oxygen molecules adsorbed by carbon nanotube at different temperatures.It is found that the oxygen molecules can be strongly absorbed or adsorbed by carbon nanotube.The number of the oxygen molecules on carbon nanotube can be controlled by temperature.

同期刊论文项目
CH4F全维解析势能函数
期刊论文 41
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
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
Na掺杂对C20H20分子的电子输运性质影响
FenOm^＋（n＋m=4）团簇的构型、电子结构特征和磁性
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
Na掺杂对C20H20分子的电子输运性质影响
FenOm^＋（n＋m=4）团簇的构型、电子结构特征和磁性
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
  • 《中国物理B：英文版》
  • 中国科技核心期刊
  • 主管单位:中国科学院
  • 主办单位:中国物理学会和中国科学院物理研究所
  • 主编：欧阳钟灿
  • 地址：北京 中关村 中国科学院物理研究所内
  • 邮编：100080
  • 邮箱：
  • 电话：010-82649026 82649519
  • 国际标准刊号：ISSN：1674-1056
  • 国内统一刊号：ISSN：11-5639/O4
  • 邮发代号:
  • 获奖情况:
  • 国内外数据库收录:
  • 被引量:406