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101.
All-electron full-potential linearized augmented plane-wave calculations of the surface energy, work function, and interlayer spacings of close-packed metal surfaces are presented, in particular, for the free-electron-like metal surfaces, Mg(0 0 0 1) and Al(1 1 1), and for the transition metal surfaces, Ti(0 0 0 1), Cu(1 1 1), Pd(1 1 1), and Pt(1 1 1). We investigate the convergence of the surface energy as a function of the number of layers in the slab, using the Cu(1 1 1) surface as an example. The results show that the surface energy, as obtained using total energies of the slab and bulk from separate calculations, converges well with respect to the number of layers in the slab. Obviously, it is necessary that bulk and surface calculations are performed with the same high accuracy. Furthermore, we discuss the performance of the local-density and generalized gradient approximations for the exchange-correlation functional in describing the various surface properties. 相似文献
102.
Arabinda Mallick 《Journal of luminescence》2006,118(2):165-172
Solvatochromic effects on the fluorescence behavior of 7-hydroxy-4-methyl-8-(4′-methyl-piperazine-1′ yl)methylcoumarin (HMMC) was studied in different solvents. The fluorescence of HMMC was found to be highly sensitive to both the polarity and the protic character of the solvent. Exploiting the polarity-sensitive fluorescence property of HMMC, its excited-state dipole moment has been determined. Fluorescence (Förster) resonance energy transfer (FRET) process from HMMC to a potent bioactive molecule 3-acetyl-4-oxo-6,7-dihydro-12 H indolo-[2,3-a] quinolizine (AODIQ) was studied. From the determined KSV and R0 values, it is argued that a long-range dipole-dipole interaction is operating for the energy transfer mechanism. The energy transfer efficiency (E) and the distance between the acceptor and the donor (r0) have been determined. 相似文献
103.
CuX(X=Al, Ga, In)分子的势能函数与稳定性的密度泛函研究 总被引:5,自引:3,他引:2
刘风丽 《原子与分子物理学报》2006,23(5):838-842
根据原子分子反应静力学原理导出了CuX(X=Al,Ga,In) 分子基态电子状态及其离解极限,并在B3LYP/LANL2DZ水平上计算了平衡几何、振动频率和解离能.利用Murrell-Sorbie 函数拟合出了解析势能函数,并计算出光谱参数和力常数.计算结果表明该分子体系是稳定存在的,其稳定性排序为 CuAl>CuGa>CuIn. 相似文献
104.
We have studied the characteristic features of carbazole phosphorescence quenching by benzophenone in toluene at 77 K. We
have shown that the decrease in the relative phosphorescence intensity for carbazole (energy donor) by a greater factor than
we see for the relative change in its decay time is due to the fact that a change in the phosphorescence decay time occurs
only for carbazole molecules participating in triplet-triplet energy transfer, while the substantial decrease in the phosphorescence
intensity for carbazole with no change in the phosphorescence decay time is connected with quenching of its singlet states.
__________
Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 73, No. 4, pp. 554–556, July–August, 2006. 相似文献
105.
Analyses of the practical adhesion strengths of the metal/polymer interfaces in electronic packaging
There is a plethora of techniques to measure the adhesion strength of metal/polymer interfaces. However, the practical adhesion
strength, which is the work done in separating the film from the substrate (or one film from another), is very sensitive to
the test methods and the mechanical effects, such as the residual stress, thickness and mechanical properties of the layers,
strain rate, and phase angle. Deriving intrinsic-adhesion properties of the interfaces, which are independent of such parameters,
from the practical adhesion-strength measurements is a formidable task. In the present work, data from the three commonly
used adhesion tests; pull-out, 90°-peel, and T-peel tests are compared with the intrinsic-adhesion properties of the interface,
such as the interface-fracture toughness or the interface-fracture energy, and their implications are discussed. Material
systems analyzed were Cu-based lead frame/epoxy-molding compound (EMC) and Cu/Cr/polyimide. 相似文献
107.
Sonya V. Roberson Albert J. Fahey Amit Sehgal Alamgir Karim 《Applied Surface Science》2002,200(1-4):150-164
We present a simple method for chemical modification of chlorosilane self-assembled monolayers (SAMs) on Si surfaces by exposure to a gradient of UV-ozone radiation to create stable substrates with a range of contact angles (θH2O≈5–95°) and surface energies on a single substrate. These gradient energy substrates are developed to potentially generate libraries for combinatorial studies of thin film phenomenology, where a systematic variation of interfacial surface energy represents one of the significant parameters along one axis. The graded oxidation process presents a systematic variation of surface chemical composition. We have utilized contact angle measurements and time-of-flight secondary ion mass spectrometry (ToF-SIMS) to investigate this variation for a series of ions, among which are SiCH3+, SiOH+ and COOH−. We show that the macroscopic measurements of surface free energy/contact angle correlate with the detailed analysis of surface chemistry (as assessed by ToF-SIMS) on these test substrates. 相似文献
108.
109.
低温太阳热能与化学链燃烧相结合控制CO2分离动力系统 总被引:3,自引:1,他引:2
本文探索并提出控制CO2分离的低温太阳热能与清洁合成燃料甲醇-三氧化二铁化学链燃烧相结合的新颖能源动力系统。基于图象(?)分析方法,明确地指出甲醇化学链燃烧能量释放过程燃烧堋损失减小和低温太阳热能品位提升的机理。从能源有效利用和环境相容出发,研究和揭示化学链燃烧与太阳能有机整合共同减小CO2分离能耗的特性规律。相比不分离常规联合循环,新系统(?)效率提高约6.2个百分点;与分离CO2的联合循环相比,新系统媚效率提高约14.2个百分点。同时,低温太阳热能热转功效率可达到22.5%。 相似文献
110.
荧光光谱法研究蛋白质构象的电磁-温度协同效应 总被引:1,自引:1,他引:0
长期以来电磁生物效应受到人们普遍关注,近年来从各个角度进行了相关研究。电磁-温度协同效应是当前的热点。本研究通过电磁场及温度协同对蛋白质影响的研究,发现蛋白质在电磁场作用下的不可逆变性,而且这种变性也遵循Arrhenius规律,并进一步得出电磁-温度协同作用的蛋白质变性模型。本文从分子反应动力学的角度解释了电磁-温度协同效应,并对非热效应作了一定的探讨。 相似文献