论文部分内容阅读
Metal catalysts play an important role in the nucleation and growth of single-walled carbon nanotubes(SWCNTs).
DFT study of Fe-Ni core-shell nanoparticles:stability,catalytic activity,and interaction with carbon
【摘 要】
：
Metal catalysts play an important role in the nucleation and growth of single-walled carbon nanotubes(SWCNTs).
【机 构】
：
Department of Applied Chemistry,College of Science,Nanjing Tech University,Nanjing 210009,P.R.China
【出 处】
：
The 15th ICQC International Congress of Quantum Chemistry(第1
【发表日期】
：
2015年5期
其他文献
Mechanical and electronic properties of diamond nanowires encapsulated in carbon nanotubes:A first p
Based on fabricated one dimensional(1D) composite material of diamond nanowires encapsulated in carbon nanotubes(CNW@CNT),we investigatedstructural,mechanical and electronic properties of CNW@CNT appl
会议
This study proposes phonon perturbation method to simulate the relaxation process of hot electrons,one of the key processes in electronic excitation dynamics.
会议
A computational investigation on the electronic structure of 1,2,4-triphenyl-1,3-cycolpentadiene der
Cyclopentadiene derivatives are a kind of versatile organic molecules for the synthesis of metallocenes and functional organic materials,and have attracted considerable attention because of their prom
会议
The adsorption of uranyl on hydroxylated α-SiO2(001)in the presence of a series of negatively charged ligands was studied by the periodic density functional theory(DFT)via the Vienna ab initio simulat
会议
Visualization of the canonical molecular orbital contributions to the induced magnetic field of B-Tr
Although borazines aromatic character has been extensively studied [1,2],recent research has focused to the investigation of the aromatic character in B-and N-mono,di and trisubstituted borazine,using
会议
Relativistic configuration-interaction approach for Ab-initio calculation of the P-odd interaction c
We present the result for the P-odd electron-nucleus interaction constant WA of YbF molecule in the ground(2Σ1/2) state,computed by using a fully relativistic restricted active space configuration-int
会议
Computational and experimental studies of electronic structure,photophysical and spectroscopic prope
In the recent years,lot of attention has been focused to study the spectrosc-opicluminescent properties of pyrromethene complexes.
会议
Recently,the reactions between molecular hydrogen and ions have been drawn great astrophysical interest.
会议
Uranium halides are important for fundamental actinide chemistry and a variety of nuclear technologies from uranium enrichment to separation.
会议
Error accumulations in adhesive energies of dihydrogen molecular chains:performances of the XYG3 typ
We have systematically analyzed the error accumulations in the adhesive energies for a series of hydrogen molecular chains calculated by various kinds of density functional theory(DFT) methods [1].
会议