论文部分内容阅读
A new concept "Isosuperatom" was proposed.This concept reveals the physical phenomena that superatom can take multiple structures.
Isosuperatom:a new concept in cluster science
【摘 要】
：
A new concept "Isosuperatom" was proposed.This concept reveals the physical phenomena that superatom can take multiple structures.
【机 构】
：
Hefei National Laboratory for Physical Sciences at Microscale,University of Science and Technology o
【出 处】
：
The 15th ICQC International Congress of Quantum Chemistry(第1
【发表日期】
：
2015年5期
其他文献
Local heat induced phase transition in matrix materials:A simulation study for highly efficient upco
We have developed a straightforward simulation protocol for a special phase transition process triggered by local heat.
会议
Density-functional tight-binding study of plasma deposition of hydrogenated amorphous silicon carbid
Hydrogenated amorphous silicon carbide(a-SiC:H) has much attention as the promising materials for solar cells due to high chemical,mechanical,and thermal stability.
会议
Preserving the edge magnetism of zigzag graphene nanoribbons by ethylene termination:insight by Clar
In recent years,zigzag graphene nanoribbons(zGNRs) have been intensively studied due to the peculiar spin-polarized edge states.
会议
Comparative computational study on the electrochemical performance of A2MSiO4(A= Li,Na; M= Fe,Mn,Co,
Orthosilicate has been used as one of the most promising cathode materials for lithium ion batteries,because of the theoretical high capacity and the abundance of Si in nature.
会议
In this work,density functional theory calculations with van de Waals corrections revealed the existence of considerable C-H …F-C hydrogen bonding interactions between hydrofluorinated graphene(HGF) m
会议
Molecular dynamics simulation of aqueous gold nanoparticles using a capacitance-polarizability force
We present a molecular dynamics study of aqueous gold nanoparticle by means of a capacitance-polarizability force field [1],which properly describes the almost-free motions of the electrons in the met
会议
First-principle study of the structural and electronic properties of graphene on Zn(Ⅱ)phthalocyanine
One major obstacle in the field of graphene electronics is the innate chemical passivity of graphene.In order to integrate graphene in various devices and applications,it is necessary to develop a pro
会议
Spintronic transport in armchair graphene nanoribbon with ferromagnetic electrodes:half-metallic pro
Spintronic nanodevices,which are nanoscale devices utilizing spin degrees of freedom of electrons,have attracted a significant amount of attention.One of significant functions of spintronics is spin f
会议
Steering the charge flow in ternary semiconductor-(semiconductor/metal)heteronanorods by unique arch
It has been a long-standing demand to design heteronanostructures(including type-Ⅰ(straddling gap) and type-Ⅱ(staggered gap)) for desired charge flow steering in semiconductor systems.
会议
Theoretical study of the origin and magnitude of chemical enhancement of surface-enhanced Raman spec
The simulated surface enhanced Raman scattering(SERS) spectra are calculated by using ab initio molecular dynamics(AIMD) simulations in connection with a Fourier transform of the polarizability autoco
会议