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ISSN: 2333-9721
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原子与分子物理学报

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FeVO4电子结构的第一性原理研究
First-principles investigation on the electronic structure of FeVO4

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新型稀磁半导体Mn掺杂LiZnP的电子结构和光学性质
Electronic Structures and Optical Properties of Mn-doped LiZnP New Diluted Magnetic Semiconductors

王婷,谭欢,边庆,徐建,李培源,孙建春,陈登明,毋志民

双色线偏振激光场驱动H2+分子产生椭圆偏振阿秒脉冲
Elliptically polarized attosecond pulse generation from H2+ driven by the two-color linearly polarized field

刘航,刘辉,孟凡顺,冯立强

1KeV电子入射单电离氦原子三重微分散射截面的理论研究
A theoretical study on the triple differential cross section for electron impact ionization of helium at incident energy of 1KeV

杨欢,邢玲玲,张穗萌,吴兴举,赵敏福,刘向远

密度泛函理论研究Rhn(n=2-5)团簇与部分小分子体系的相互作用
A density functional theory study of the interaction of some small molecules with Rhn (n=2-5) clusters

刘艳琦,张菁菁,李艽,梁小刚,段海明

Y、Zr、Nb掺杂ZnS半导体第一性原理计算
First principles calculation on the properties of Y, Zr and Nb doped ZnS

刘远全

Mn2+、Mn4+共掺杂Zn2GeO4电子结构和光学性质的第一性原理的研究
The electronic and optical properties of Zn2GeO4 co-doped with Mn2+、Mn4+ by using DFT

吴成国,武文远,周晓兰,刘传刚,戴斌飞

稀土（Ce,Gd）掺杂CdS的第一性原理研究
First principle study on CdS with doping rare earth(Ce，Gd)

张春红,张忠政,闫万？B,邓永荣,周士芸

Co对单层MoS2电子结构与磁性的影响
Electronic and magnetic properties of monolayer MoS2 with cobalt doping

伏春平,孙凌涛,程正富

乙二醇分子间氢键结构与溶剂效应
hydrogen bond structures properties and solvent effect of Ethylene glycol intermolecular hydrogen bond

兰子平,王海峰,陈自然,李权

HNCS分子的光谱常数和非谐振力场的理论研究
Theoretical study of spectroscopic constants and anharmonic force field anharmonic force field of HNCS

王雪梅,侯春光,朱子亮

两种新香豆素分子的热力学和光谱性质
Spectra and Thermodynamic Properties of Dual New Coumarin

兰子平,王海峰,李权,陈自然

C自掺杂TiO2纳米棒的制备与光催化性能研究
Fabrication and photocatalytic properties of C self-doped TiO2 nanorods

班培培,王芳

(H2O)n (n=1-3)和H2SO4作用下H2CO3气相分解反应机理的理论研究
Theoretical investigation on the gas-phase decomposition mechanisms of H2CO3 in the presence of (H2O)n (n=1-3) and H2SO4

常亚茹,张为超

胞嘧啶-水分子氢键团簇结构特性理论研究
The Theoretical Study on Cytosine-water Molecules Hydrogen-bonded Clusters

孔戈,陈文龙,周留柱,孔祥和

噻吩类含硫模型化合物的降解机理研究
The investigation on the degradation mechanism

杜传梅,胡国帅,张明旭,闵凡飞,王非帆,张凌睿

类铍铝离子的Kα跃迁特性研究
Transition properties of the Be-like Kα x-ray from Al X

胡峰,孙言,梅茂飞,杨家敏

长脉冲激光场中H原子的阈上电离的理论研究
Theory study of above-threshold ionization of H atom in the long pulse laser field

孙长平,崔宝凤,路宝凤

气体分子在Co-BN表面吸附的第一性原理研究
First principles study of gas molecules on Co-BN surface

路战胜,梁艳丽,程莹洁,杨新伟,徐国亮,杨宗献

逃逸电子和不稳定性波反常多普勒共振实验研究
Experimental investigation of anomalous Doppler resonance of runaway electrons with instability waves.

竹锦霞

第一性原理研究五氯硝基苯在TiO2表面吸附
First-principles Calculation for Pentachloronitrobenzene

熊琴,王志鹏,梁慧颖,张雨,李来才

Nd2Fe14B/α″-Fe16N2双层膜磁性能和磁化反转过程的研究
Investigation of magnetic properties and magnetic reversal process of Nd2Fe14B/α″-Fe16N2 bilayers

姜艳楠,梁瑞艳,孙娟,杨阳,范九萍

钬铝石榴石晶场参数调整
Adjustment in crystal field parameters of Ho3Al5O12

董雪,张国营,夏往所,张曙光

NHx(x=1~3)在金属Ir表面吸附与解离的第一性原理研究
First-principle Study on NHx(x=1~3) Adsorption and Dissociation on Ir Surface

肖香珍

InSin(n=2-15)团簇结构、稳定性与电子性质的理论研究
Theoretical study on the structures, stability and electronic properties of InSin(n=2-15) clusters

桑杰扎布,叶铁,卜肖宁,丁宁,王卓,张帅

基于多尺度模拟研究Ni/Cu薄膜压痕塑性的原子机制
Atomistic mechanisms of the incipient plasticity of nano-indented Ni/Cu films via multi-scale simulations

邵宇飞,高科,杨鑫,李久会,赵星

石墨嵌锂的结构转变和弹性性质计算研究
Calculation of structural transformations and elastic properties of graphite in the insertion process of lithium

沈丁,孙闻,李思南,董伟,杨绍斌,唐树伟

密度泛函理论研究Pu+O2反应机理及键的特点
Density function theoretical study on the Pu+O2 reaction mechanism

罗文浪,王青青,曾小荟,黄安民,石立君,袁波,高涛

下地幔硅酸盐矿物的结构和电子相变对其高压下光学性质的影响
The effects of structural and electronic transitions on high-pressure optical properties of the lower-mantle silicate minerals

舒文路,曾鸣凤,唐士惠,操秀霞,何林

Hf、N以不同比例掺杂ZnO的第一性原理计算
First-principles Study on (Hf,N) -codoped ZnO With Different Proportions

张文蕾,张航,彭彩云,马兰,容婧婧,张丽丽

基于灰色马尔科夫模型的团簇数量演变预测方法
Prediction for number evolution of cluster based on Grey Markov model

王凯,谢泉,高廷红,田泽安,王朋澎

氧气分压对TiO2薄膜结构、磁性及输运性质的影响
The effect of oxygen partial pressure on the structure, magnetism and transport properties of TiO2 thin films

马文睿,仝瑞雪,周国伟,江凤仙

3发色团激发态分子内质子转移机理的研究
The Investigation of Excited-State Intramolecular Proton Transfer Mechanism of 3 Chromophore

李明尚,任维义,贺梓淇

少周期非均匀场下原子空间位置对高次谐波发射的影响
The effect of space position of atom on high-order harmonics in few-cycle spatially inhomogeneous laser fields

葛鑫磊,王群

纤铁矿型TiO2纳米片层结构的稳定性与电子结构研究
Structure stability and electronic structures of lepidocrocite TiO2 nanosheet

马新国,徐国旺,黄楚云,王贝,宋振,倪晓宇,吕辉

压力下CaN2结构稳定性和电子结构的第一性原理研究
A first-principles study on the structure stabilities and electronic structures of CaN2 under pressure

余飞,徐明,孙久勋

铱催化甲醇羰基化制乙酸循环反应的理论探究
Theoretical Study for the Catalytic cycles of iridium-catalysed methanol carbonylation

张建辉,冷艳丽,刘婧,刘佳,张明明

MgO、SnO2、TiO2表面氧空位性质对气体光学传感特性的影响
MgO、SnO2、TiO2 Influence of Surface Oxygen Vacancy On Gas Optical Sensing Characteristics

周康,冯庆,田芸,周清斌

苯乙烯化苯酚的密度泛函研究
Density functional study of styrenated phenol

何伟平,黄菊,王德堂,刘晓静

Mn/Cr掺杂对Ni-Fe-Ga合金相变和磁性转变的影响
Influences of Mn/Cr Doping on the Phase Transition and Magnetic Properties of Ni-Fe-Ga Alloy

刘红艳

CH3CHF2与VO2+的反应机理
Reaction Mechanism between CH3CHF2 and Singlet VO2+: A DFT Insight

陈新,徐光年

H2在Al12X (X=Al, Ni, Cu)团簇表面解离吸附的第一性原理研究
The first-principles study of the dissociative adsorption of H2 on the surface of Al12X (X=Al, Ni, Cu) clusters

张菁菁,刘艳琦,李艽,梁小刚,段海明

CH3CH2O及CH3CHOH与HO2反应机理的理论研究
Theoretical study on the reaction mechanism of CH3CH2O and CH3CHOH with HO2

魏雅雯,张佩,胡晓翠,靳玲侠

6-硫代鸟嘌呤磺化异构体热力学稳定性的计算研究
Calculational investigation of the thermodynamic stability on sulfonated tautomers of 6-thioguanine

任宏江

单斜BiScO3和BiCrO3的电子结构和光学性质的第一性原理比较研究
A comparative first-principles study of electronic structure and optical properties of monoclinic BiScO3 and BiCrO3

骆最芬,范梦慧,黄金保,岑伟富,赵宇军

钴修饰单壁碳纳米管的贮氢性能
Hydrogen Adsorption of Co-decorated (5,5) Single-Walled Carbon Nanotube

高钦翔,黄海深,吴波,冯雨

(Mg, Fe)SiO3钙钛矿在高压下光学性质的第一性原理研究
First-principles studies of optical properties of (Mg, Fe)SiO3 perovskite under high pressure

叶强,曾鸣凤,操秀霞,何林

Si-Li合金相嵌锂性能和弹性性能的第一性原理计算
Calculation of lithium insertion properties and elastic properties for Si-Li alloy phase based on first-principle calculation

沈丁,杨绍斌,孙闻,李思南,唐树伟

低能单个Cu原子与Cu13团簇沉积到Fe（001）表面的比较
The comparison of single Cu atom and clusters Cu13 deposition on the Fe (001) onsurface in Low-energy

陈炫芝,李公平,张世旭

碱金属钠原子修饰硅原子团簇的结构及储氢性能研究
Structures and hydrogen storage properties of the alkali metal sodium atoms decorated silicon atoms clusters

曾华东,阮文,宋红莲,伍冬兰,罗文浪,余晓光,谢安东,蔡余峰

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