排序方式: 共有65条查询结果,搜索用时 156 毫秒
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采用密度泛函理论对CO与钯团簇的相互作用进行了系统研究.结果表明,PdnCO(n=1-8)体系的最低能量结构是在Pdn(n=1-8)团簇最低能最结构或亚稳态结构的基础上吸附CO生长而成;CO的吸附以端位吸附为主,其吸附没有改变Pdn团簇的结构;CO分子在Pdn团簇表面发生的是非解离性吸附.与优化的CO键长(0.1166 nm)相比,除了n=2,团簇PdnCO的C-O键长为0.1167-0.1168 nm,吸附后C-O键长变化较小,CO分子被活化程度较小.电荷集居数分析表明,CO的吸附对Pdn团簇的影响比较小;二阶能量差分表明,n=4,6的团簇是相对稳定的团簇. 相似文献
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采用通道耦合(CCQT)方法,并根据文献〔1〕提出的电子瞬时配对的平均效果形成未饱和共价键的物理模型来划分通道,分别对H-2和He+2进行了计算,得到了较准确的基态能量和与实验相吻合的平衡距离,给出了H-与H及He+与He相互作用势能曲线。文内体现了这样一个特点:好的物理模型结合好的方法能使较为复杂的问题得到大大简化 相似文献
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采用基于第一性原理的紧束缚近似线性muffin-tin轨道(TB-LMTO-ASA)的方法,在原子球近似的基础上计算了均匀掺杂的稀磁半导体(Ga1-xFex)As在各掺杂浓度下(x=1,1/2,1/4和1/8)的总能量,由能量最低原理得到其在各稳定点的晶格常数,磁性及相应态密度.计算结果表明了(Ga1-xFex)As的晶格常数随掺杂浓度的增大而减小,在各掺杂浓度下(除x=1)样品都是反铁磁态的,Fe 3d和As 4p之间杂化是引起样品电子结构和磁性变化的主要原因. 相似文献
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Equilibrium geometries and electronic properties of BenLi (n=2-15) clusters from first principles 下载免费PDF全文
This paper studies the equilibrium geometries and electronic properties of Ben and BenLi clusters, up to n=15, by using density-functional theory(DFT) at B3LYP/6-31G(d) level. The lowest-energy structures of Ben and BenLi clusters were determined. The results indicate that a single lithium impurity enhances the stability and chemical reactivity of the beryllium clusters. It finds that the geometries of the host clusters change significantly after the addition of the lithium atom for n ≥8. The lithium impurity prefers to be on the periphery of beryllium clusters, and occupies vertex sites. Both Be4Li, Be9Li, and Be13Li were found to be particularly stable with higher average binding energy, local peaks of second-order energy difference and fragmentation energies. For all the BenLi clusters studied, we found charge transfers from the Li to Be site and co-existence of covalent and metallic bonding characteristics. 相似文献
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第一性原理对Ga_nN_n(n=2~5)小团簇的结构及电子性质的研究 总被引:1,自引:0,他引:1
利用密度泛函理论的B3LYP方法在6-31G*的水平上对GanNn(n=2~5)团簇的结构进行优化,得到了GanNn(n=2~5)团簇的最稳定结构.并对最稳定结构的电子性质、成键特性和极化率进行分析.结果表明,团簇的最稳定结构为平面结构,且存在着N2和N3单元,说明N-N键在团簇的形成过程中起着决定性的作用;能隙间隔为1.776~3.563eV,表明GanNn(n=2~5)团簇已具有了半导体的性质. 相似文献
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A theory of excitation of ultrasonic waves in the stimulated Brillouin
scattering (SBS) process is presented in this paper. By using several
reasonable approximations, a numerical calculation of the transient
longitudinal SBS shows that large amplitude of acoustic waves can be built
up by the nanosecond pulse of high-power laser, which may result in the
damage of optical glasses. The maximal density change and the maximal
acoustic wave intensity in optical glasses of 5\,cm in thickness are
calculated by using different parameters of the high-energy laser, such as
the intensity, the pulse width, and the wave length. The damage threshold of
the optical glasses is about 80 GW/cm^{2} when using a 1064 nm laser. The
dynamic mechanism of SBS is the electrostriction effect of the components
coupling with the high-power laser. 相似文献