位置：成果数据库 > 期刊 > 期刊详情页
Sc-2@C-70 rather than Sc2C2@C-68: Density functional theory characterization of metallofullerene Sc2
  • ISSN号：0021-9606
  • 期刊名称：Journal of Chemical Physics
  • 时间：2012.12.7
  • 页码：014308-
  • 相关项目：纳米金刚石的组装规律与分散性质研究
作者： Zhao, Xiang|Wang, Wei-Wei|Yang, Tao|Nagase, Shigeru|
同期刊论文项目
纳米金刚石的组装规律与分散性质研究
期刊论文 73
同项目期刊论文
Metal-promoted restoration of defective graphene
Surface electrostatic potential transformation of nanodiamond induced by graphitization
Regioselective chlorine-addition reaction toward C54Cl8 and role of chlorine atoms in Stone-Wales re
Diblock fluoroacrylate copolymers from two initiators: synthesis, self-assembly and surface properti
Bucky-diamond versus onion-like carbon: End of graphitization
Versatile phosphorescent color tuning of highly efficient borylated iridium(III) cyclometalates by m
Tight-binding description of graphyne and its two-dimensional derivatives
Open-Shell Triplet Character of C-#6094(68): Spherical Aromaticity, Thermodynamic Stability, and Reg
Effects of interfacial structure and polarity on charge transfer between carbonaceous nanomaterials
Two-Dimensional Carbon Compounds Derived from Graphyne with Chemical Properties Superior to Those of
Heptagons in C-68: Impact on Stabilities, Growth, and Exohedral Derivatization of Fullerenes
Chemically modified fullerene derivatives as photosensitizers in photodynamic therapy: A first-princ
Impact of tetragonal rings on the stability of small fullerenes encapsulated with noble gas: A densi
PtI4-Catlyzed C-H Bond Functionalization in Alkynyl Ether: Density Functional Theory Survey
C-74 endohedral metallofullerenes violating the isolated pentagon rule: a density functional theory
Structure-Property Relationship of Amplified Spontaneous Emission in Organic Semiconductor Materials
Boosting Activation ofOxygen Molecule on C60 Fullerene by Boron Doping
Theoretical Insight into theAmbiguous Endohedral Metallofullerene Er3C74: CovalentInteractions among
Theoretical Insight into Sc2O@C84:Interplay between Small Cluster and Large Carbon Cage
Theoretical Insight into theMechanism of Gold(I)-Catalyzed Rearrangement of 2-Propargyl 2H-Azirines
Azide Addition to Sc2@C66:Favorable Activity on Unsaturated Linear Triquinanes and Dramatic Reactivi
CHARACTERIZATION OF CHINESE LACQUER IN HISTORICAL ARTWORK BY ON-LINE METHYLATION PYROLYSIS-GAS CHROM
1,3-Dipolar cycloadditions of Stone-Wales defective single-walled carbon nanotubes: A theoretical st
A Novel Photo-Responsive Azobenzene-Containing Nanoring Host for Fullerene Guest Facile Encapsulatin
Diels-Alder Reaction on D3-C68 (Metallo) Fullerene Violating the Isolated Pentagon Rule: Importance
Unique Configuration of A Nitrogen-doped Graphene Nanoribbon: Potential Applications to Semiconducto
Large Gadolinium Nitride Cluster Encapsulated inside a Non-IPR Carbon Cage: A Theoretical Characteri
Transformation between Different Hybridized Bonding Structures in Two-Dimensional Diamond-Based Mate
Density functional theory study on configurations and electronic properties of periodic nanoridges
Structural Determination on Yb@C-78 Reveals an Unexpected Relationship of Yb@C-2n (2n=74-80)
Quantum Chemical Insight of the Dimetallic Sulfide Endohedral Fullerene Sc2S@C70: Does It Possess th
Molecular structure dependence of amplified spontaneous emission in organic semiconductor materials:
Is the Isolated Pentagon Rule Always Satisfied for Metallic Carbide Endohedral Fullerenes?
Fullerene Genetic Code: Inheritable Stability and Regioselective C-2 Assembly
分子构型对有机半导体分子TPD,DDB和NPB激射性能的影响
Probing the role of encapsulated alkaline earth metal atoms in endohedral metallofullerenes M@C-76 (
Theoretical Prediction ofthe Host-Guest Interactions between Novel Photo- Responsive Nano-Rings and
Effect of Modified Linkersof MOF-5 on Enhancing Interaction Energies: A Theoretical Study
Quantum chemical insights into regioselective hydrolysis of C60F36
Quantum Chemical Determination on Novel C82 Monometallofullerenes Involving a Heterogeneous Group
Sc2S@C68: an Obtuse Di-scandium Sulfide Cluster Trapped in a C2v Fullerene Cage
Theoretical Insights into the Host guest Interactions between [6]Cycloparaphenyl- eneacetylene and i
Star-shaped POSS diblock copolymers and their self-assembled films
On the mechanism of Pd(0)-catalyzed coupling of propargylic carbonates with N-tosylhydrazones: densi
Dimetallic Sulfide Endohedral Metallofullerene Sc2S@C-76: Density Functional Theory Characterization
Carbide Clusterfullerene Gd2C2@C-92 vs Dimetallofullerene Gd-2@C-94: A Quantum Chemical Survey
Polysiloxane/poly(fluorinated acrylate) core-shell latexes and surface wettability of films
Bingel？Hirsch reaction on Sc2@C66:a highly regioselective bond neighboring to Unsaturated Linear Tri
(2 + 2) Cycloaddition ofBenzyne to Endohedral Metallofullerenes M3N@C80 (M = Sc,Y): A Rotating-Inter
Theoretical Prediction of the Host-Guest Interactions Between Novel Photoresponsive Nanorings and C6
Theoretical Insights into the Host-Guest Interactions between [6] Cycloparaphenyleneacetylene and it
A Novel Photo-responsive Azobenzene-containing Nanoring Host for Fullerene-Guest Facile Encapsulatio
Regioselective Derivatization of C-84 by Diels-Alder Reactions: Applications to Photovoltaic Solar C
A novel non-insertive mechanism for neutral organozirconium-catalyzed aminoalkene hydroamination: De
Quantum Chemical Insight into Metallofullerenes M2C98: M2C2@C-96 or M-2@C-98, Which Will Survive?
Regiochemistry of Nonclassical C-62 Fullerene: Role of Tetragonal Carbocyclic Ring in Cycloadditions
Selective Growth of Fullerenes from C-60 to C-70: Inherent Geometrical Connectivity Hidden in Discre
Theoretical Exploration onthe Nanoscale Host-Guest Interactions between [n]Cycloparaphenylenes (n=10
Nature of Noncovalent Interactions in the [n]Cycloparaphenylene？C70 (n=10, 11 and 12) Host-Guest Com
Cycloaddition of Benzyne to Armchair Single-Walled Carbon Nanotubes: [2+2] or [4+2]?
Effect of side chains and solvents on the film surface of linear fluorosilicone pentablock copolymer