段海明

2026

X（38-N）YN（N=0～38,X≠Y=Cu、Au、Ag）团簇的熔化行为

《原子与分子物理学报》

DOI

2026

The Enhanced CO2RR Performance of Co13 Cluster Supported Defective Graphene: A DFT Investigation.

Langmuir

DOI

2025

FenCo55-n与ConMo55-n（n=0～55）团簇基态的能量与结构演化

《原子与分子物理学报》

DOI

2025

FenMo38-n（n=0-38）及FenMo55-n（n=0-55）双金属团簇的结构演化和基态能量

《原子与分子物理学报》

DOI

2025

Multiple topological phases controlled via strain in two-dimensional altermagnets

Physical review B

DOI

2025

The Phase Transition Mechanism of Solid Nanoparticles During Catalytic Growth of Single-Walled Carbon Nanotubes.

Small

DOI

2025

Room-temperature half-metallic antiferromagnetism in monolayer CrFeSe2

Journal of Alloys and Compounds

DOI

2025

Single-metal atoms supported on HfBO MBenes for efficient overall water splitting

RSC Advances

DOI

2025

Tuning the Magnetization Direction and Valley Splitting of Monolayer Ferrovalley CrISe: Implications for Spintronics and Valleytronics Devices

ACS Applied Nano Materials

DOI

2024

二维Ag2S的电子和光电性能的第一性原理研究

《原子与分子物理学报》

2024

Mon（n=2-13）和MonC（n=1-12）团簇的几何结构和电子结构

《原子与分子物理学报》

2024

后过渡金属中的孤对电子及其对光学响应的贡献（英文）

《新疆大学学报(自然科学版中英文)》

2024

The electronic structures and optical properties induced by spin-orbit-coupling in LiPbPO4 compound

Journal of Physics D: Applied Physics

DOI

2024

Evolution Mechanism of Solid-Phase Catalysts During Catalytic Growth of Single-Walled Carbon Nanotubes.

Small

DOI

2024

Single Transition-Metal Atom Anchored on a Rhenium Disulfide Monolayer: An Efficient Bifunctional Electrocatalyst for the Oxygen Evolution and Oxygen Reduction Reactions.

Small

DOI

2024

The geometry, electronic and magnetic properties of Zr n Ni (n = 2-14) clusters: A first-principles jointed particle-swarm-optimization investigation

Physica Scripta

DOI

2024

The unique geometries and magnetic anisotropy energy of Fe Pt (n = 3–13) clusters: A first-principles investigation

Results in Physics

DOI

2024

The enhanced bandgap and birefringence of rare-earth phosphates XPO4 (X = Sc, Y, La, and Lu): a first-principles investigation.

Physical Chemistry, Chemical Physics - PCCP

DOI

2024

First-principles study of three isomers of the large birefringent crystal Sb4O4F4: electronic structure and optical properties

Physica Scripta

DOI

2023

过渡金属掺杂β-GeS的电子性能和光学性质的第一性原理研究

《原子与分子物理学报》

2023

3d过渡金属元素掺杂Al12N12纳米线几何结构和电子性能的第一性原理研究

《原子与分子物理学报》

2023

氢、氟原子边缘修饰β-GeSe纳米带的第一性原理研究

《原子与分子物理学报》

2023

Mg12O12纳米线掺杂3d过渡金属元素的第一性原理计算研究

《原子与分子物理学报》

2023

Geometries and electronic structures of Zr n Cu (n = 2–12) clusters: A joint machine-learning potential density functional theory investigation

Chinese Physics B

DOI

2023

Structures, Electronic, and Magnetic Properties of CoKn (n = 2–12) Clusters: A Particle Swarm Optimization Prediction Jointed with First-Principles Investigation

Nanomaterials

DOI

2023

Combined piezoelectricity, valley splitting and Dzyaloshinskii-Moriya interaction in Janus GdXY (X, Y = Cl, Br, I) magnetic semiconductors.

Physical Chemistry, Chemical Physics - PCCP

DOI

2023

First-principle studies of monolayer and bulk InSe1-xSx

Applications of Surface Science

DOI

2023

The evolution mechanism of Mo catalyst at the initial stage of catalytic growth of single-walled carbon nanotubes

Carbon

DOI

2023

Spin transport property of Cr2C based nanoscale devices: A first principle study

Results in Physics

DOI

2023

The induced polarization enhanced birefringence in AlPS4 family: A first-principles investigation

Chemical Physics Letters

DOI

2023

Enhancing the hydrogen evolution reaction by group IIIA-VIA elements doping in SnS2 basal plane

International journal of hydrogen energy

DOI

2022

Mo掺杂Co团簇催化生长单壁碳管的结构调控

《新疆大学学报(自然科学版中英文)》

2022

B36团簇组装一维纳米线的密度泛函研究

《原子与分子物理学报》

2022

硼烯/石墨烯异质结缺陷态电子结构的第一性原理研究

《原子与分子物理学报》

DOI

2022

N、P掺杂硼烯/石墨烯异质结的密度泛函理论研究

《原子与分子物理学报》

2022

Magnetic proximity controlled Rashba and valley splittings in monolayer Janus ZrNX/VTe2 (X = Br, I) heterostructure

Physica. E, Low-Dimensional systems and nanostructures

DOI

2022

Effects of B substitution for P on structure and magnetic properties of FePB amorphous alloys by first-principle investigation

Intermetallics (Barking)

DOI

2022

Strain engineering of undoped and Na-doped 1D Cd8O8 nanowires

European Physical Journal D : Atomic, Molecular and Optical Physics

DOI

2022

Effect of Fe substitution with Co on the magnetic properties of Fe80P13C7 amorphous alloys: An abinitio molecular dynamics study

Journal of Magnetism and Magnetic Materials

DOI

2022

The evolution mechanism of an FeMo alloy catalyst for growth of single-walled carbon nanotubes.

Physical Chemistry, Chemical Physics - PCCP

DOI

2022

First-principle studies on the metal/semiconductor properties and strain-tuned electronic structures of SnP3 monolayer

Computational materials science

DOI

2022

Engineering electronic structures of Janus monolayer group-III monochalcogenides via biaxial strain

Physics Letters

DOI

2021

Fe、Co、Ni混合团簇磁性的密度泛函研究

《原子与分子物理学报》

DOI

2021

3d过渡金属掺杂对Cd12O12纳米线电子和磁性能的影响

《原子与分子物理学报》

DOI

2021

First-principles investigations on a two-dimensional S3N2/black phosphorene van der Waals heterostructure: mechanical, carrier transport and thermoelectric anisotropy

Journal of Physics: Condensed Matter

DOI

2021

The cage‐like structure enhanced magnetic moment in ScK n ( n = 2–12) clusters: A first‐principles jointed particle swarm optimization investigation

DOI

2021

Tuning the Band Gap of the InSe Monolayer by Substitutional Doping

Applications of Surface Science

DOI

2021

Effects of the Addition of Co or Ni Atoms on Structure and Magnetism of FeB Amorphous Alloy: Ab Initio Molecular Dynamics Simulation

Materials

DOI

2021

Manipulation of the Rashba spin-orbit coupling of a distorted 1T-phase Janus WSSe monolayer: Dominant role of charge transfer and orbital components

DOI

2021

Different mechanism of stereochemical activity and birefringence in post-transition metal halides: A first-principles investigation

DOI

2020

Structural evolution and magnetic properties of ScLin (n = 2–13) clusters: A PSO and DFT investigation

Chinese Physics B

DOI

2020

Effects of 3d-transition metal doping on the electronic and magnetic properties of one-dimensional diamond nanothread

Chinese Physics B

DOI

2020

Adsorption of small molecules on transition metal doped rhodium clusters Rh3X (X = 3d, 4d atom): a first-principles investigation

DOI

2020

Cd12O12 cage cluster-assembled nanowires and band gap regulation: A first-principles investigation

DOI

2020

First-Principles Study of Strain Modulation in S3P2/Black Phosphorene vdW Heterostructured Nanosheets for Flexible Electronics

DOI

2020

Different mechanism of response of asymmetric lone pair electrons around ns2 cations to birefringence and second harmonic generation

DOI

2020

First-principles study on the effects of doping and adsorption on the electronic and magnetic properties of diamond nanothreads

Physica. E, Low-Dimensional systems and nanostructures

DOI

2020

Spin dependent electronic transport properties of zigzag black phosphorene nanojunctions induced by H, Li, O, Co asymmetric edge saturations

DOI

2020

The geometry, electronic and magnetic properties of VLi n (n = 2–13) clusters using the first-principles and PSO method

Molecular Physics

DOI

2019

Static and dynamical isomerization of Cu38 cluster

Scientific Reports

DOI

2019

The linear and nonlinear optical response of CsGeX3 (X=Cl, Br, and I): The finite field and first-principles investigation

Optik (Stuttgart)

DOI

2019

Effect of mutual substitution of Fe and Ni elements on the plasticity of Fe/Ni-based amorphous alloys: Ab initio molecular dynamics simulations

Journal of Non-Crystalline Solids

DOI

2019

Spin-dependent transport properties of debrominated tetrabromopolyaromatic with Cu or Co doping embedded between zigzag graphene nanoribbon electrodes

Physics Letters

DOI

2019

Electronic and magnetic properties of the transition-metal absorbed blue-phosphorus/MoS2 heterostructure: A first-principles investigation

AIP Advances

DOI

2018

Strain engineering on electronic structure and carrier mobility in monolayer GeP3

DOI

2018

The correlation between mechanical properties and structure of Fe-Ni-P-B amorphous alloys: Ab initio molecular dynamics simulations

Journal of Non-Crystalline Solids

DOI

2018

The spin-dependent electronic transport properties of M(dcdmp)2 (M = Cu, Au, Co, Ni) molecular devices based on zigzag graphene nanoribbon electrodes

DOI

2018

Study on the electronic structures and transport properties of the polyporphyrin nanoribbons with different edge configurations

Physics Letters

DOI

2018

The relationship between covalent bonds and the optical response in a nonpolar family ATeMoO 6 (A=Mg, Zn, Cd): A Berry-phase investigation

Journal of Solid State Chemistry

DOI

2018

Strain-Induced Band Structure Modulation in Hexagonal Boron Phosphide/Blue Phosphorene vdW Heterostructure

Journal of Physical Chemistry C

DOI

2018

The Global Optimization of Pt13 Cluster Using the First-Principle Molecular Dynamics with the Quenching Technique

DOI

2017

Ag-Cu双金属团簇中Ag原子偏析行为的分子动力学研究

《原子与分子物理学报》

2017

H2在Al12X（X=Al,Ni,Cu）团簇表面解离吸附的第一性原理研究

《原子与分子物理学报》

2017

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

《原子与分子物理学报》

2017

A density-functional theory study of Au13, Pt13, Au12Pt and Pt12Au clusters

DOI

2017

Geometrical and electronic structures of small Co–Mo nanoclusters

DOI

2017

Theoretical simulation of CO2 capture by an Al11Mg3− cluster

DOI

2017

The effects of metalloid elements (P, C, B) on the properties of Co-based amorphous alloys studied by ab initio molecular dynamics simulations

DOI

2017

Ab initio molecular dynamics simulation on the glass forming ability of Ni-metalloid amorphous alloys

DOI

2016

Morse团簇Mn（n=2-100）基态结构特性的模拟淬火算法研究

《原子与分子物理学报》

2016

混合团簇Cu11Fe2的的密度泛函研究

《原子与分子物理学报》

2016

中性及其带电Cun（n=12-16）团簇体系的几何和电子结构的密度泛函理论研究

《原子与分子物理学报》

2016

Hydrogen, oxygen and nitrogen adsorption on Rhn−1X (n = 2–5, X = 3d, 4d atoms) clusters: A DFT study

DOI

2016

Density functional theory study of the adsorption of hydrogen atoms on Cu2X (X = 3d) clusters

DOI

2016

Dynamic stabilities of icosahedral-like clusters and their ability to form quasicrystals

DOI

2016

Cu2Xクラスタ(X=3d遷移金属)上の水素原子の吸着に関する密度汎関数理論研究

2016

The first-principles study of Al12X (X = Sc-Zn) clusters and their adsorption of H, O and N

DOI

2015

Molecular dynamical simulations of melting behaviors of metal clusters

DOI

2015

Study of the effects of metalloid elements (P, C, B) on Fe-based amorphous alloys by ab initio molecular dynamics simulations

DOI

2014

中性及带电混合团簇Al12X（X=Li、Na、K、Rb、Cs）结构和磁性的密度泛函研究

《原子与分子物理学报》

2013

Aln(n=13–32)团簇熔化行为的分子动力学模拟研究

DOI

2013

模拟淬火算法结合Gupta势研究Rhn（n=2～100）团簇的基态特性

《原子与分子物理学报》

2013

密度泛函理论研究混合团簇Al12X（X=Sc、Ti、V、Gr、Mn、Fe、Co、Ni、Cu、Zn）的结构和磁性

《原子与分子物理学报》

2013

混合团簇Cu12A（A=Fe、Co、Ni）结构及能量特性的密度泛函研究

《原子与分子物理学报》

2013

ConCu38-n（n=0～38）团簇基态结构和熔化行为

《原子与分子物理学报》

2013

Fen、Nin（n=2～100）团簇基态结构与能量的模拟淬火算法研究

《原子与分子物理学报》

2013

Al196团簇结构及熔化行为的分子动力学模拟

《原子与分子物理学报》

2013

Molecular dynamical simulation of the structural and melting properties of Al196 cluster

DOI

2013

Structural properties of Rhn (n=2 ∼ 100) clusters by using Gupta potential with the simulation of quenching method

DOI

2012

38原子Ni、Pd、Pt团簇异常熔化行为的分子动力学模拟

《原子与分子物理学报》

2012

Cu13±团簇几何和电子结构的密度泛函研究

《原子与分子物理学报》

2011

遗传算法结合密度泛函理论研究Cu13团簇的几何结构

《原子与分子物理学报》

2011

中性及其带电Cun（n=2～12）团簇体系的第一性原理计算研究

《原子与分子物理学报》

2011

利用Gupta势研究ConCu13-n（n=1～12）混合团簇的基态结构和熔化行为

《原子与分子物理学报》

2011

Fe—Ni混合团簇基态结构的遗传算法研究

《原子与分子物理学报》

2011

RhnCr（n=1～7）团簇结构和电子性质的密度泛函理论研究

《新疆大学学报(自然科学版中英文)》

2011

采用Lennard-Jones原子间势研究(C60)N分子团簇的结构演化行为

《物理学报》

2011

Theoretical investigation of encapsulation processes of C60 into single-wall carbon nanotubes

DOI

2011

Molecular dynamics simulation of melting behaviours of supported cobalt cluster

2011

Study of the ground-state geometries and melting properties of the bimetallic clusters ConCu(13-n)(n=112)using the Gupta potential

2011

Study of structure evolution of (C 60 ) N clusters usingLennard-Jones atom-atom potential

DOI

2011

Density-functional investigations on the neutral and charged Cun (n =2-12)clusters

2010

不同热浴下Co团簇熔化行为的分子动力学模拟

《原子与分子物理学报》

2010

C@M12（M=Fe,Co,Ni）团簇稳定性与能量特征的密度泛函理论研究（英文）

《新疆大学学报(自然科学版中英文)》

2010

MnC±（M=Fe,Co,Ni,Cu,n=1～5）团簇的密度泛函理论研究（英文）

《新疆大学学报(自然科学版中英文)》

2010

Density-Functional Investigations on M_nC~±(M=Fe,Co,Ni,Cu,n=1～5) Clusters

2010

Study of the structure evolution and ground state energy of Co n Cu 55－ n ( n =0—55) bimetallic clusters by using the Gupta potential combined with a genetic algorithm

DOI

2010

遺伝的アルゴリズムと組み合わせたGuptaポテンシャルを用いることによるCo_nCu_(55‐n)(n=0‐55)二種金属クラスタの構造進展と基底状態エネルギーの研究

2009

FenCo和FenNi（n≤5）小团簇的密度泛函理论研究（英文）

《新疆大学学报(自然科学版中英文)》

2009

不同势下铱团簇结构和熔化行为的分子动力学模拟

《物理学报》

2009

同族Ni,Pd小团簇熔化过渡异常现象

《原子与分子物理学报》

2009

Diameter and chirality changes of single-walled carbon nanotubes during growth: an ab-initio study.

Journal of Nanoscience and Nanotechnology

DOI

2009

Molecular dynamics simulation of structures and melting behaviours of iridium clusters with different potentials

DOI

2009

Melting behaviors of CoN (N = 13, 14, 38, 55, 56) clusters

DOI

2009

Computational Studies of Catalytic Particles for Carbon Nanotube Growth

DOI

2008

过渡金属Co、Rh、Ir团簇结构演化行为

《原子与分子物理学报》

2008

遗传算法结合不同势研究Irn（n=2-60）团簇结构特性

《原子与分子物理学报》

2008

分子动力学结合不同势研究Ir团簇熔化性质

《新疆大学学报(自然科学版中英文)》

2008

Pd团簇熔化的分子动力学模拟

《新疆大学学报(自然科学版中英文)》

2008

GaAs掺杂3d过渡族金属材料的局域电子结构和磁性

《中国科学:物理学 力学 天文学》

2008

Computational studies of small carbon and iron-carbon systems relevant to carbon nanotube growth.

Journal of Nanoscience and Nanotechnology

DOI

2008

The importance of strong carbon-metal adhesion for catalytic nucleation of single-walled carbon nanotubes.

Nano letters (Print)

DOI

2008

Local electronic structure and magnetic properties of 3d transition metal doped GaAs

DOI

2008

Study of Melting Properties of Iridium Clusters by Using Molecular Dynamics with Different Potentials

2008

AnC2（A=Fe,Co,Ni,Cu）团簇的密度泛函研究

2008

A Density Functional Study of A_nC_2(A=Fe,Co,Ni,Cu) Clusters

2007

Rhn、Con（n=3～56）团簇的结构特性研究

《原子与分子物理学报》

2007

Initial growth of single-walled carbon nanotubes on supported iron clusters: a molecular dynamics study

DOI

2007

Weak-coupling Ground State Phase Diagram of the One-dimensional Extended Hubbard Model

2007

Strong SWNT-catalyst adhesion strength as a necessary condition for SWNT growth

DOI

2007

Study of Structural Properties of Pd_n(n=2-57) Clusters by Genetic Algorithms

2007

Calculating carbon nanotube–catalyst adhesion strengths

DOI

2007

Size dependent melting mechanisms of iron nanoclusters

DOI

2007

Computational Modeling of SWNTs and Their Growth

2006

Fe55团簇预熔化的分子动力学研究

《新疆大学学报(自然科学版中英文)》

2006

用遗传算法研究Con（n=3-60）团簇的结构特性

《新疆大学学报(自然科学版中英文)》

2006

Local electronic structure and magnetic properties of (Ga,Cr)N

DOI

2006

Modeling the Melting of Free and Supported Metal Clusters

2006

The Importance of Metal particle : Nanotube Binding for Single Walled Nanotube Growth

2005

GaAs掺Mn材料的局域电子结构和磁性

《新疆大学学报(自然科学版中英文)》

2008

铱团簇熔化性质的分子动力学模拟

《第四届西部十二省（区）市物理学会联合学术交流会》

2005

稀磁半导体(Ga,Cr)N的第一性原理研究

《2005年中国科协学术年会论文集第8分会场光固化与数字成像技术及其应用论文集》

2025

A Dual-Gate Altermagnetic Tunnel Junction Based on Bilayer Cr$_{2}$SeO

arXiv preprint