原子团

自由基（freeradical，FR）是带有不成对电子的分子、原子团或离子，是某些氧化反应的中间产物；

Free radical ( FR ) is a kind intermediate of molecule , atomic group or anion with non-paired electrons .

我们利用从头计算法和密度泛函方法描述分子以及原子团簇的电子结构，采用Dewar，Chatt，和Duncanson（DCD）模型可计算出分子轨道与金属态的相互作用能。

So we can use ab initio method and DFT to describe electronic structure of molecule and atomic group . Using Dewar , Chatt , and Duncanson 's ( BCD ) model can count out the interaction energy between molecular orbit and metal state .

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

（化学）含有或与碳酰基二价原子团CO有关。

( chemistry ) relating to or containing the carbonyl group .

H4氢原子团簇结构与能量的计算

The Structure and Energy Calculations for H_4 Atomic Cluster

高度压缩下氢原子团Hn的结构

Structure study of highly compressed atomic HN clusters

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

Al3Ti＋Zn金属间化合物中Ll2相模型原子团的电子结构

Electronic Structure of the Model Cluster for Ll_2 Phase of Intermetallic Compound Al_3Ti + Zn

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

高压下冷却形成的Cu非晶中含有较多的晶态原子团，有序度较高。

The glassy Cu formed under high pressures contains more crystal cluster and has a higher degree of order .

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 .

由形核过冷度研究Ga熔体原子团尺寸变化的滞后性

Research on the hysteresis of atom cluster size variation in GA melt from the nucleation undercooling

原子团离子在Al（x）Ga（1-x）As基体组分SIMS定量分析中的应用

Application of cluster ions in quantification of al_xga_ ( 1-x ) as compositions using Sims

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

用STM研究云母表面Au原子团的行为

Study of Gold Cluster on Mica by STM

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 .

Nd-Fe-B原子团电子结构

Electronic Structure of Nd - Fe - B Cluster

这说明此合金液态中原子团的fcc近程序结构，在冷却过程中达到过冷时，通过原子团尺寸的增大，使fcc近程序结构保持并发展成为固态的fcc固溶体。

This shows that the fcc short order structure of liquid cluster is retained to the solid by cluster size increasing and nucleation in undercooled .

我们首先运用原子团模型研究了稀磁半导体GaN掺Cr（（Ga，Cr）N）的局域电子结构和磁性。

The local electronic structure and magnetic properties of diluted magnetic semiconductor ( Ga , Cr ) N have been studied by using DVM based on density functional theory .

HF的稳定性导致了氟原子团的臭氧损耗的可能。氟原子团大约比氯原子团小三个数量级。

The stability of HF results in an ozone-depleting potential of the fluorine radical that is approximately three orders of magnitude less than that of the chlorine radical .

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 .