基于Gelius模型计算的C60和C70的紫外光电子能谱

来源 :高能物理与核物理 | 被引量 : 0次 | 上传用户：huitianfly

【摘要】

：

在B3LYP/6-31G(d,p)水平上对两种富勒烯C60和C70进行了构型优化.在此基础上,并基于Gelius模型,计算了这两种富勒烯的紫外光电子能谱曲线.理论计算的曲线同实验曲线符合的很好

【作者】

：

高斌钟俊刘蕾李宏年罗毅王春儒吴自玉

【机构】

：

中国科学院高能物理研究所,浙江大学物理系,Theoretical Chemistry,中国科学院化学所,国家纳米科学中心

【出处】

：

高能物理与核物理

【发表日期】

：

2004年期

【关键词】

：

紫外光电子能谱富勒烯密度泛函理论 Gelius模型 ultraviolet photoelectron spectroscopy fullerene den

下载到本地 , 更方便阅读

下载此文赞助VIP

声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架

论文部分内容阅读

在B3LYP/6-31G(d,p)水平上对两种富勒烯C60和C70进行了构型优化.在此基础上,并基于Gelius模型,计算了这两种富勒烯的紫外光电子能谱曲线.理论计算的曲线同实验曲线符合的很好.此外,从理论曲线并结合量子化学计算的结果,可以看到,C70分子上不同化学环境的的碳原子对紫外光电子能谱曲线的贡献是不同的.

其他文献

Synthesis of novel organo-phosphorus C60 dimers

Carbon bridged organophosphorus C60 dimers were obtained by the reaction of aminome- thylenebisphosphonate anion with C60 and fully characterized by 1HNMR, 31PN

期刊

C60 dimerα-aminomethylenebisphosphonate

APPLIED RESEARCH ON NEW MULTI-FUNCTION GASOLINE ADDITIVE

In order to assess the performance of a new cleansing and combustion-improving gasoline additive (MAZ), and to explore the evaluation methods of additives, two

期刊

Gasoline additivesStrenuous testsEnergy-savingExhaust emission

UWB multi-pulse position modulation for high data-rate wireless application

A new ultra-wide band (UWB) modulation scheme called L-ary ultra-wide band time hopping multi-pulse position modulation (UWB-TH-MPPM) is proposed for high data-

期刊

UWBSPPMMPPMconstant weight code

Impact of strain relaxation of AlGaN barrier layer on the performance of high Al-content AlGaN/GaN H

The effects of strain relaxation of AlGaN barrier layer on the conduction band profile, electron concentration and two-dimensional gas (2DEG) sheet charge densi

期刊

AlGaN/GaNhigh electron mobility transistorstrain relaxation

Effects of heavy metal on dielectric properties of E.coli revealed by dielectric spectroscopy

Dielectric spectroscopy of E.coli cell before and after exposure to heavy metals Cd2+,Cu2+, Zn2+ and Ca2+ was investigated. The results indicate that changes in

期刊

E.colidielectric spectroscopyheavy metalelectric properties

Numerical Analysis of the Adhesive Forces in Nano-Scale Structure

Nanohairs, which can be found on the epidermis of Tokay gecko’s toes, contribute to the adhesion by means of van der Waals force, capillary force, etc. This st

期刊

numerical analysisadhesive forcenano-scale structurefinite element modelvan

Entropy Exchange in Coupled Field-Superconducting Charge Qubit System with Intrinsic Decoherence

Based on the intrinsic decoherence effect, partial entropy properties of a super conducting charge qubitinside a single-mode cavity field is investigated, and e

期刊

intrinsic decoherenceentropy exchangecharge qubit

Influence of POSS modifier on NLO properties of the hybrid materials

The nonlinear optical (NLO) active chromophore was prepared by a bridging agent, glycidyl ether(AGE), to connect disperse orange 3 ( DO3 ) and ( γ-Methacrylpro

期刊

nonlinear optical (NLO)chromophorepolyhedral oligomeric silsesquioxanes (POSS)

自洽处理对关联的RMF+SLAP方法对Sn核性质的研究

在自洽的相对论平均场理论框架下,用严格保持粒子数守恒的类壳模型方法,即RMF+SLAP方法,研究了Sn周位素链的性质并与没有考虑对关联对平均势场影响的非自洽计算进行了比较．结

期刊

相对论平均场理论对关联类壳模型方法Sn同位素

Intra-specific genetic relationship analyses of Elaeagnus angustifolia based on RP-HPLC biochemical

Elaeagnus angustifolia Linn. has various ecological, medicinal and economical uses. An approach was established using RP-HPLC (reversed-phase high-performance l

期刊

E. angustifoliaIntra-specific genetic relationshipGenetic diversityBiochemica

基于Gelius模型计算的C60和C70的紫外光电子能谱

与本文相关的学术论文