4.5 Article

Theoretical prediction for growth behavior and electronic properties of monoanionic Ru2Gen- (n=3-20) clusters

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Physics, Multidisciplinary

Theoretical insights of structural evolution and electronic properties of Ru2Gen (n=1-16) clusters

Xiaoqing Liang et al.

Summary: In this study, dual ruthenium atom-doped germanium clusters (Ru2Gen) were investigated using a comprehensive genetic algorithm and density functional theory (DFT) calculation. It was found that small clusters tend to adopt an exohedral structure with a Ru dimer as the core surrounded by Ge atoms. As cluster size increases, half-encapsulated structures start to form, and clusters with 12 to 15 atoms exhibit a geometry based on a regular pentagonal prism with additional Ge atoms. Certain clusters were found to have high structural and chemical stability, and possess a magnetic moment, which is different from the reported non-magnetism of monatomic doping.

EUROPEAN PHYSICAL JOURNAL PLUS (2022)

Article Chemistry, Inorganic & Nuclear

Structural Evolution, Electronic Structures, and Vibrational Properties of Anionic LuGen (n=5-17) Clusters: From Lu-Linked to Lu-Encapsulated Configurations

Zhaofeng Yang et al.

Summary: The structural evolution pattern and electronic properties of Lu-doped germanium anion clusters were studied using a global search method and density functional theory. Comparing theoretical PES spectra with experimental ones confirmed the current global minimum structures as true minima, with LuGe16- cluster identified as a potential building block for optoelectronic materials.

INORGANIC CHEMISTRY (2021)

Article Chemistry, Physical

A joint experimental and theoretical study on structural, electronic, and magnetic properties of MnGen- (n=3-14) clusters

Yi-Wei Fan et al.

Summary: The study on MnGen- (n = 3-14) revealed the presence of specific endohedral structures and magnetic properties, with the pentagonal bipyramid shape identified as the basic framework for the growth process.

JOURNAL OF CHEMICAL PHYSICS (2021)

Article Materials Science, Multidisciplinary

Insights of the role of shell closing model and NICS in the stability of NbGen (n=7-18) clusters: a first-principles investigation

Ravi Kumar Triedi et al.

JOURNAL OF MATERIALS SCIENCE (2019)

Article Materials Science, Multidisciplinary

Atomic Structure and Electronic Properties of Anionic Germanium-Zirconium Clusters

N. A. Borshch et al.

INORGANIC MATERIALS (2018)

Article Chemistry, Physical

Growth Behavior and Electronic Structure of Noble Metal-Doped Germanium Clusters

Sofiane Mahtout et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2018)

Article Chemistry, Physical

Anionic Germanium-Niobium Clusters: Atomic Structure, Mechanisms of Cluster Formation, and Electronic Spectra

N. A. Borshch et al.

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A (2018)

Article Chemistry, Physical

Structure, Stability, and Electronic and Magnetic Properties of VGen (n=1-19) Clusters

C. Siouani et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2017)

Article Physics, Atomic, Molecular & Chemical

Photoelectron Spectroscopy and Density Functional Calculations of TiGen-(n=7-12) Clusterst

Xiao-jiao Deng et al.

CHINESE JOURNAL OF CHEMICAL PHYSICS (2016)

Article Chemistry, Physical

Structural and Electronic Properties of Ruthenium-Doped Germanium Clusters

Yuanyuan Jin et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2016)

Article Chemistry, Physical

Comprehensive genetic algorithm for ab initio global optimisation of clusters

Jijun Zhao et al.

MOLECULAR SIMULATION (2016)

Article Chemistry, Physical

Growth behavior and electronic structure of neutral and anion ZrGen (n=1-21) clusters

S. Jaiswal et al.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2016)

Article Chemistry, Inorganic & Nuclear

On the structural landscape in endohedral silicon and germanium clusters, M@Si12 and M@Ge12

Jose M. Goicoechea et al.

DALTON TRANSACTIONS (2015)

Article Materials Science, Multidisciplinary

Spatial structure and electron energy spectrum of HfGe n - (n=6-20) clusters

N. A. Borshch et al.

INORGANIC MATERIALS (2015)

Article Chemistry, Inorganic & Nuclear

Manganese-centered ten-vertex germanium clusters: the strong field Ge10 ligand encapsulating a transition metal

M. M. Uta et al.

JOURNAL OF COORDINATION CHEMISTRY (2015)

Article Chemistry, Inorganic & Nuclear

Structure and bonding in a bimetallic endohedral cage, [Co2@Ge16]z-

Xiao Jin et al.

JOURNAL OF ORGANOMETALLIC CHEMISTRY (2015)

Article Chemistry, Physical

Photoelectron Spectroscopy and Density Functional Calculations of VGen- (n=3-12) Clusters

Xiao-Jiao Deng et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2015)

Article Chemistry, Physical

Structures and Electronic Properties of V3Sin- (n=3-14) Clusters: A Combined Ab Initio and Experimental Study

Xiaoming Huang et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2015)

Article Physics, Atomic, Molecular & Chemical

Spatial structure and electron energy spectra of ScGe (n) (-) (n=6-16) clusters

N. A. Borshch et al.

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B (2015)

Article Chemistry, Inorganic & Nuclear

Low-Energy Structures of Binary Pt-Sn Clusters from Global Search Using Genetic Algorithm and Density Functional Theory

Xiaoming Huang et al.

JOURNAL OF CLUSTER SCIENCE (2015)

Article Chemistry, Multidisciplinary

Synthesis and Characterization of [Ru@Ge12]3-: An Endohedral 3-Connected Cluster

Gabriela Espinoza-Quintero et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2014)

Article Physics, Condensed Matter

Spatial and electronic structures of the germanium-tantalum clusters TaGe n - (n=8-17)

N. A. Borshch et al.

PHYSICS OF THE SOLID STATE (2014)

Article Biochemistry & Molecular Biology

Electronic structure and stabilities of Ni-doped germanium nanoclusters: a density functional modeling study

Kapil Dhaka et al.

JOURNAL OF MOLECULAR MODELING (2013)

Article Chemistry, Multidisciplinary

New avenues to an old material: controlled nanoscale doping of germanium

Giordano Scappucci et al.

NANOSCALE (2013)

Article Chemistry, Physical

Size-selective effects in the geometry and electronic property of bimetallic Au-Ge nanoclusters

Xiaojun Li et al.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2013)

Article Chemistry, Multidisciplinary

Multiwfn: A multifunctional wavefunction analyzer

Tian Lu et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)

Article Materials Science, Multidisciplinary

First principle investigation into structural growth and magnetic properties in GenCr clusters for n=1-13

Neha Kapila et al.

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS (2012)

Article Biochemistry & Molecular Biology

Architectures, electronic structures, and stabilities of Cu-doped Gen clusters: density functional modeling

Debashis Bandyopadhyay

JOURNAL OF MOLECULAR MODELING (2012)

Article Chemistry, Physical

Bonding properties and isomeric conversion pathways from exohedral to endohedral BeGe8 clusters

Yu-Ming Hung et al.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2012)

Review Multidisciplinary Sciences

Academic and industry research progress in germanium nanodevices

Ravi Pillarisetty

NATURE (2011)

Article Physics, Condensed Matter

Structural, electronic and magnetic properties of Mn, Co, Ni in Gen for (n=1-13)

Neha Kapila et al.

PHYSICA B-CONDENSED MATTER (2011)

Article Chemistry, Physical

Probing the geometric, optical, and magnetic properties of 3d transition-metal endohedral Ge12M (M = Sc-Ni) clusters

Chunmei Tang et al.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2011)

Article Chemistry, Physical

New Insights into Applicability of Electron-Counting Rules in Transition Metal Encapsulating Ge Cage Clusters

Debashis Bandyopadhyay et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2010)

Article Chemistry, Physical

From molecules to solids with the DMol3 approach

B Delley

JOURNAL OF CHEMICAL PHYSICS (2000)