原子团簇

H4氢原子团簇结构与能量的计算

The Structure and Energy Calculations for H_4 Atomic Cluster

本文的主要结论如下：X射线衍射数据表明，原子团簇尺寸即相关半径rc，能够敏感反映中程序的变化。

Based on the experiments and theoretical analyses , the following main results were obtained . Analysis of the X-ray diffraction data shows that the cluster size i.e. the correlation radius rc is sensitive to the change of the medium-range order .

原子团簇P6和P8同分异构的从头算研究

Ab Initio Study for Phosphorus Clusters P_6 and P_8 Isomers

原子团簇P6同分异构体的可能性

The Possibilities of the Isomers for Phosphorus Clusters P_6

原子团簇N8的分子模型设计与量子化学计算

Molecular Model Design and Quantum Chemistry Calculation of Cluster N_8

磷原子团簇同分异构体的理论研究I：P5~+、P5~-和P5的预测

The Prediction of the Isomers for Phosphorus Clusters P_5 ~ + , P_5 ~ + and P_5

激光溅射下原子团簇生长的非平衡动力学（II）

Non-equilibrium Kinetics of Clusters Growth under Laser Ablation ( II )

液态Ni原子团簇演变的计算机模拟

Computational simulation on the evolution of liquid Ni atom clusters

飞秒强激光脉冲与H原子团簇相互作用的库仑爆炸过程模拟

3-D Simulations on Coulomb Explosions of Hydrogen Atomic Clusters Irradiated by an Intense Femtosecond Laser Pulse

有自由表面的Ni原子团簇的熔化

Melting of Ni Clusters with Free Surface

原子团簇Ge（11）同分异体的密度泛函研究

A Density Functional Study for the Isomers of Germanium Clusters Ge_11

飞秒强激光作用下Ar原子团簇库仑爆产生的离子能谱

Ion Energy Spectrum Due to Ar Atomic-Clusters Coulomb Explosions Induced by Intense Femtosecond Laser Pulse

在液态Fe-C合金中既有FeC原子团簇，也有FeFe原子团簇；

In liquid Fe-C alloy there are not only Fe-C atom clusters but also Fe-Fe atom clusters .

Ar原子团簇与飞秒强激光相互作用产生的高能离子计算

Calculation of high - energy ions exploded from argon clusters in high intensity femtosecond laser pulses

扩散、合并和粗化：沉积在液体基底表面Ag原子团簇及薄膜的演变过程

Diffusion , Coalescence and Coarsening : Evolution of Silver Clusters and Thin Films Deposited on a Liquid Surface

MeV原子团簇离子束的产生、鉴定及其与固体的作用

Production , identification of MeV atomic cluster beams and their interactions with solids

Al-Si合金熔体内原子团簇的种类及数量因成分而异。

The kinds and number of atom clusters in Al-Si alloy melt are changed by component .

在先前的文献中，动态格子搜索算法被用于搜索Ag原子团簇的最低能量结构，其中单个原子的能量使用了传统的定义。

In the previous literature , the dynamic lattice search method was applied to optimize Ag clusters , where a traditional definition for the energy of a single atom is adopted .

在32GPa以上，原C（60）的散射峰全部消失，只观察到两个新的弥散的弱散射峰。表明C（60）原子团簇已倒塌或严重畸变。

Above 32 GPa , all Raman peaks of the starting C_ ( 60 ) disap - peared and only two new diffuse and weak peaks were observed , which indicated that C_ ( 60 ) molecules were collapsed or distorted .

研究了Ar原子团簇在飞秒强激光作用下的电离机制，考虑了团簇经过库仑爆炸过程和流体力学膨胀过程两种膨胀机制情况下，对离子能谱进行了计算。

The ionization mechanism of the Ar atomic-clusters irradiated by a femtosecond laser pulse is studied . Ionic energy spectrum is calculated by taking into account the atomic-cluster Coulomb explosion and hydrodynamic expansion .

本论文报导利用距离相关的紧束缚分子动力学模型（distancedependenttight-bindingmoleculardynamics，简称DDTB&MD）进行的钠原子团簇碰撞动力学研究。

This thesis reports a study on the collision dynamics of Na clusters by means of distance dependent tight-binding molecular dynamics ( DDTB-MD ) . Cluster is a new form of material state that is between atoms and massive material .

阐述了C60的价键结构、晶体结构和对称性，C60碳原子团簇固体的晶体结构以及布基管与布基球的关系。

The valence bond structure , crystal structure and symmetry of C 60 , the crystal structure of carbon atom cluster and the relation between Bucky Tube and Bucky Ball are discussed .

研究结果表明：Al-Cu合金过热熔体不可逆微观不均匀区主要包括不可逆类固型原子团簇、可逆类固型原子团簇、可逆类液型原子团簇和短程序；

The result shows that the heterogeneous phenomenon of irreversible solid-like clusters , reversible solid-like clusters , reversible liquid-like clusters and short procedure may be present simultaneously in the Al-Cu alloy melts .

这种变化被认为是由In-In原子团簇和Sn的残留共价键逐渐转化为In-Sn原子团簇的结构转变引起的。

The unusual change is considered to be caused by the structure transition that In-In clusters and Sn-Sn covalent bonds gradually transform into In-Sn clusters during heating .

与常规吸收光谱比较，表明了三阶微商光谱是分析C60等原子团簇光物理特性的有效手段。

In comparison with normal absorption spectrum technique , the third order derivative absorption technique has been shown an effective method for the study of optical and physical characteristics of atom clusters such as C 60 .

因此，在原子团簇的选择存储基础上，并进一步开展了原子团簇离子同中性气体（O2、N2等）的化学反应和碰撞反应实验，取得了丰富的结果。

Therefore , based on the selective storage of cluster ions , we have further carried out experiments on chemical reactions of cluster ions with O 2 , N 2 and on collision reactions between cluster ions , and attained rich results .

在连续冷却过程中，过冷液体中Ce-Sb原子团簇将开始形核并逐渐长大。

In the continuous cooling process , Ce-Sb clusters in the super-cooled liquid would form the nuclear and grow up gradually .

通过对原子团簇模型进行第一原理计算，研究了过渡合金元素对TiH2体模量的作用。

The alloying effect on bulk moduli of TiH 2 systems is studied by performing the first principles calculation for a cluster model .

In-Sn合金熔体可以看做是Sn-Sn共价键团簇和无规密堆团簇的混合体。最后，研究了合金熔体中原子团簇在凝固过程中的作用。

The In-Sn alloy melts can be considered as mixture of Sn-Sn covalent clusters and dense random close-packed clusters . Finally , the roles of atomic clusters in melts during solidification process are studied .

金原子团簇在320nm，470nm，580nm，720nm处产生4个共振散射峰。

The Au clusters in liquid exhibit four resonance scattering peaks at 320 nm , 470 nm , 580 nm and 720 nm . It is a nonlinear optical medium .