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And the LUMO energy of B decreases and the energy gap of it narrows. 从能量上看分子B的LUMO轨道被降低，能级差变小。
The energy gap of zigzag and semiconducting armchair ribbons are exception. 锯齿状与金属型手椅状石墨带的能隙则会呈现例外的情况；
Theory results show that superconductor MgB_2 is a BCS superconductor in substance, but there appear two energy gaps. 研究表明,MgB_2超导体存在两个超导能隙。
The analysis indicates that the intertube coupling causes the energy gaps to decrease for the electrons in the rope are less conf... 目前尚未见有类似的报道,我们分析认为这是由于管束存在管间相互作用,电子的束缚度减小,改变了原来的能带结构,导致能隙减小。
ENERGY GAP AND INFRARED ABSORPTION OF LAYER-STRUCTURE PEROVSKITE FERROELECTRIC THIN FILMS? 层状类钙钛矿结构铁电薄膜的禁带宽度及红外吸收研究?
The geometric structure, average binding energy, energy gap and Laplas density are performed by the DFT theory at the B3LYP/6-311+G* level. 本章利用密度泛函理论B3LYP结合基组6-311+G~*的方法对离子团簇的几何结构、平均结合能、能隙以及拉普拉斯电荷密度进行了分析。
The energy gap of ZnMnTe versus Mn concentration was linear.The excitonic activation energy increases with Mn concentration. 碲化锰锌磊晶层的能隙随著锰的含量呈线性关系，激子的活化能随著锰的含量增加而增加。
The energy gap of two states determines two important elements in laser cooling, quantum efficiency and multiphonon relaxation rate. 确定合理的能级间距有助于选择合适的激光制冷材料。
The spin-orbital energy gap in a one-dimensional spin-orbital model deduced from a degenerate Hubbard model with intrasite Hund rule coupling is studied. 摘要讨论考虑洪特藕合的两带赫伯德模型得到的一维自旋轨道模型中自旋-轨道能隙的产生。
The red-shift of absorption peaks of electronic spectra for C76Si2 will take place compared with that of C78 (C2v), mainly resulted from the narrower LUMO-HOMO energy gap. C76Si2(29, 30)电子光谱吸收峰与C78相比发生红移, 主要是由于其对称性降低和LUMO- HOMO能隙变小。
Meanwhile, with increasing the basis sets of Au, the energy gap of frontier molecular orbitals decreased, which can be observed clearly for the SDD and CEP-121G basis sets. 随着Au基组的增大;前线分子轨道能级差减小;其中SDD和CEP-121G基组之间的变化更明显.
Semiconducting materials, such as silicon, have a small energy gap between electrons that are bound and those that are free to move around and conduct electricity. 半导体是导电程度介于极佳导体（如铜）以及绝缘体（如橡胶）之间的材料。
The energy gaps among the S1, T1 and T2 states are very small, but the S2 state is much higher than the T2 state in energy. Similar results were found for other thiocarbonyl compounds. 计算结果表明:S1;T1和T2态的能量非常接近;而S2的能量远远高于T2态;这与之前对几种小的硫代羰基化合物的研究结论一致.
With the increase of conjugated chains,dipole moments increase,however,the energy gaps of frontier molecular orbital decrease and the maximal absorption wavelength shows bathochromic effect. 随着分子共轭链的增长;分子的偶极矩增大;前线分子轨道能级差减小;最大吸收波长发生红移.
The analyses of energy band structure indicates:this series of molecues have high intrinsical conductivity, the energy gaps will become smaller, intrinsical conductivities increase when the quasi-o... 能带结构分析表明：该类分子具有较好的本征电导率，分子的准一维体系向二维拓宽，将使能隙趋于变小，本征电导率增加，此与裂解温度高则聚合度和电导率相应增加的实验结果一致。
In photodetectors the wavelength response is not uniform at all wavelengths, but a threshold energy exists, determined by the semiconductor energy gap between bound and free carriers. 光子探测器对不同波长的分光响应是不同的，但是存在一个由束缚和自由载流子之间的半导体能隙所确定的能阈。
Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) energy gap of a series of dimension-variational single wall carbon nanotubes m=n=3,4,5,6,7,8,10 were computed. 选取 m=n=3,4,5,6,7,8,10 等结构的 armchair型碳管,采用 AM1 方法对最高已占据分子轨道 HOMO和最低空余轨道LUMO能级以及其能量进行系统计算和分析,其结果与实验结果一致。
For the binary CrS, our computational results indicate that the spin-up(majority spin) electrons of zincblende CrS are metallic while there is an obvious energy gap around the Fermi level. 对于二元化合物CrS , 我们的计算发现zincblende 相的CrS 的自旋向上(majority-spin)的电子的能带是金属性的,而自旋向下(minority-spin)电子的能带在费米(Fermi)面附近有一个明显的能隙(Energy gap)。
After Sc2C2 cluster was encaged, the degeneracy of energy splits, and HOMO-LUMO energy gap becomes smaller than that of the pure C84 cage which suggests Sc2C2@C84 has higher reactivity than C84 cage. 内掺Sc_2C_2后，原先C_(84)的能级简并度消除，HOMO与LUMO间的能系变小，说明Sc_2C_2C_(84)比C_(84)具有更大的反应活性；
It is affirmed that the absorption edge below 4. 0 eV is attributable to indirect transition,the significant discussion of three straight-line parts of spectral line are obtained by studing the curve of LiNbO3. The energy gap E, is 3. 38eV. 通过对晶体a~(1/2)-hv曲线的研究;肯定了40.;eV以下吸收边的间接跃迁性质;并讨论了三段直线的意义。确定了禁带宽度E_f的值为3

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