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采用描述原子间相互作用的Lennard-Jones势来描述C60分子间的相互作用,考虑了每个C60分子的一定位置取向,并采用最速下降法计算了IH,fcc,hcp,DH及SC五种典型结构满壳层(C60)N团簇(N<2000)的能量.结果显示:当尺寸较小(N<20)时,IH结构最稳定;当尺寸处于中等(50<N<300)时,HCP结构最稳定;当尺寸较大(300<N
关键词:
60团簇')" href="#">C60团簇
取向
最速下降法
结构演化 相似文献
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报道了超分子材料[二苯并18冠醚6]KC60是一种具有奇异磁特性的富勒烯衍生物,经13C NMR研究发现,C60的取向有序与磁性之间存在着很强的相关性. 相似文献
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在200 keV重离子加速器上,用120—360 keV的H,N,Ar和Mo离子注入C60薄膜.对注入后薄膜的拉曼谱进行了分析.结果表明,不同离子注入C60薄膜后,C60的1469 cm-1特征峰随注入剂量的增加均呈指数式下降,同时在1300—1700 cm-1范围出现非晶碳峰,并逐渐增强,最终完全非晶化.而且1469 cm-1拉曼峰的强度及C60薄膜完全非晶化所对应的剂量与注入离子的种类和能量有关.进一步的分析表明,C60分子的损伤主要是由注入离子的核能量转移所造成,与电子能量转移无关.H离子注入C60薄膜后,1469 cm-1处特征拉曼峰向短波方向非对称展宽,这可能是注入的H离子通过电子能量转移使C60分子发生聚合的结果.
关键词: 相似文献
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在C60单晶超高真空解理面上制备C60的Rb填隙化合物薄膜.用同步辐射光电子能谱研究了相衍变过程.观察到对应于固溶相、Rb1C60和Rb3C60的电子态密度分布.当数纳米厚Rb3C60薄膜在C60单晶(111)解理面形成后,室温条件下进一步沉积Rb至样品表面不产生fcc到bct或bcc结构相变.C60
关键词:
4C60和Rb5C60吸附相')" href="#">金属性Rb4C60和Rb5C60吸附相
60单晶')" href="#">C60单晶
相衍变
同步辐射光电子能谱 相似文献
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利用扫描隧道显微镜(STM)系统地研究了C60薄膜在GaAs(001)表面的异质外延生长.在GaAs(001)2×4-β相表面,观察到C60薄膜以非密排面进行生长,并在生长中有结构相变产生.实验数据表明,薄膜下层面心立方(fcc)的晶格常数比C60晶体的晶格常数要大13%;而薄膜的表层结构则展示了非理想的六角密堆(hcp)结构,其表面为hcp(1100)面,生长过程是非理想的层状生长模式.在GaAs(001)-c(4×4)衬底上,C60薄膜的表面仍然是fcc(111)面,其结构参数与C60晶体一致,但C60薄膜采用了三维模式进行生长
关键词: 相似文献
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By applying the non-equilibrium Green's function (NEGF) technique, the Landauer–Buttiker theory and the Fisher–Lee formula, we have investigated the transport behavior of a C60– n X n (X=N, B) molecule coupled to two semi-infinite SWCNT electrodes. In this study, the coupling through the carbon, boron and nitrogen atoms to the electrodes will be considered. We study the effects of different contact geometries, the electron–phonon interaction and the number of doped atoms on the current value and negative differential resistance (NDR) behavior of C60– n X n . Our results indicate that the transmission coefficient and the NDR behavior of C60– n X n vary on changing n and X. Moreover, NDR behavior is observed in C60– n X n with different contacts and in C60 with C5 and C6 contacts. C60– n X n molecules are suggested for the operation of devices with a nanoscale current. 相似文献
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The optical limiting behavior of C60Ph5Cl, C60Cl6, and C70Cl10 in toluene solution has been measured at 532 nm with nanosecond pulses. The limiting threshold for C60Ph5Cl, C60Cl6, and C70Cl10 were 4, 8, and 8 J/cm2, respectively. The limiting action was strongly influenced by the number of conjugated double bonds and the nature of the ligand. Both lower limiting thresholds and throughputs make these new fullerene derivative compounds good promising candidates for optical limiting materials in the toluene solution. 相似文献
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This paper reports on the structural, thermal, and dielectric properties of polypyrrole/fullerene C60 nanocomposites synthesized by a interfacial polymerization method. Fourier transform infrared (FT-IR) and ultraviolet-visible (UV-vis) analyses clearly indicated the existence of interactions between polypyrrole (PPy) and the fullerene C60 nanoparticles. Thermal analyses indicated that the extrapolated onset degradation temperature (Tdeg) of PPy increased with increasing doping level. Scanning electron microscopy (SEM) images showed that the fullerene C60 changed the morphology of PPy. Dielectric analyses showed a temperature dependent dielectric relaxation behavior. The relaxation time of the nanocomposites with high doping levels tended to increase with increasing temperature. This behavior of the polypyrrole/fullerene C60 nanocomposites indicated that they could be used as a high temperature ultrasonic transducer. 相似文献
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In situ electrochemical contact angle study of the biorecognition based on C60DF monolayer interface
In this study, the specific DNA binding behavior of a water soluble C60 derivative (C60DF) and redox-controlled hydrophilic-to-hydrophobic transformations of the relative C60DF monolayer on surfaces of glassy carbon electrode (GCE) have been demonstrated by using in situ electrochemical static contact angle analysis. The results illustrate that in situ electrochemical contact angle detection based on C60DF functional film can be utilized to sensitively probe some specific bio-molecular recognition like DNA interaction, which will provide the new strategy to develop the promising multi-signal responsive biosensors for relevant biological process. 相似文献
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Qiang Wu Shenyuan Fu Jin Han Pingan Song 《Journal of Macromolecular Science: Physics》2013,52(11):1591-1602
The nonisothermal crystallization behavior of polypropylene (PP) and PP-fullerene (C60) nanocomposites was studied by differential scanning calorimetry (DSC). The kinetic models based on the Jeziorny, Ozawa, and Mo methods were used to analyze the nonisothermal crystallization process. The onset crystallization temperature (Tc), half-time for the crystallization (t1/2), kinetic parameter (F(T)) by the Mo method and activation energy (ΔE) estimated by the Kissinger method showed that C60 accelerates the crystallization of PP, implying a nucleating role of C60. Furthermore, due to the reduced viscosity of PP by adding 5% C60, the parameters of crystallization kinetics for the PP-5%C60 nanocomposites changed remarkably relative to that of neat PP and when lower contents of C60 were added to PP. 相似文献
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In the alkali-metal doped C60, the charge transfer induces the distortion of the bond structure and forms the self-trapping electronic bound states. Our theory manifests: 1, the charge transfer reduces the symmetry of C60 from Ih to D5d. 2, Both the bond distortion and the self-trapping states possess layer structures and are localized in the equatorial area. 3, The carbon atoms in charged C60 are divided into eight layers with an inversion center, then there exist four nonequivalent groups of carbon atoms. It makes the NMR line split into a fine structure with strength ratio 1:1:2:2. 4, The charged C60 has two self-trapping bound states, one is 0.06eV above HOMO with odd parity and the other is 0.05 eV below LUMO with even parity. 相似文献
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Xu Bingshe Han Peide Liu Xuguang Li Tianbao Hideki Ichinose 《Solid State Communications》2005,133(6):353-356
Theoretical calculations via a transfer matrix method (TMM) were performed to investigate the possibility of fullerene/AlN multilayer films acting as one-dimensional (1D) photonic band gap (PBG) crystals. The response within and out of the periodic plane of (C60, C70)/AlN multilayers was studied. (C60, C70)/AlN multilayer films presented incomplete PBG behavior in UV region. C60/AlN multilayers with two pairs of 49 nm-C60 and 21 nm-AlN layers exhibited a high reflectivity of 90.4% at a wavelength of about 200 nm. As a consequence, this photonic crystal may be important for achieving materials with an incomplete band gap in the UV region. 相似文献
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