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Evolution of the structure and electronic properties of neutral and anion FeSn mu (n=1-7, mu=0,-1) clusters: A comprehensive analysis 期刊论文
Journal of Alloys and Compounds, 2013, 卷号: 573, 页码: 133-141
作者:  L. P. Ding;  X. Y. Kuang;  P. Shao;  M. M. Zhong
收藏  |  浏览/下载：121/0  |  提交时间：2013/12/24
Density Functional Theory  Photoelectron Spectroscopy  Fe-s Clusters  Structural And Electronic Properties  Density-functional Theory  Iron-sulfur Clusters  Photoelectron-spectroscopy  Angstrom Resolution  Correlation-energy  Transition-metals  Crystal-structure  Dft Calculations  Ferredoxin-i  Spectra  
Structures and absorption spectra of sulfur cluster S(9) via first-principles calculations 期刊论文
Physica B-Condensed Matter, 2010, 卷号: 405, 期号: 1, 页码: 148-152
作者:  J. Q. Lan;  X. R. Chen;  Y. L. Bai;  J. Zhu
Adobe PDF(333Kb)  |  收藏  |  浏览/下载：117/0  |  提交时间：2012/04/13
Density-functional Theory  Langevin Molecular Dynamics  Annealing  Technique  Sulfur Clusters  Local-density Approximation  Electron-gas  Ab-initio  Ci Method  Time  Pseudopotentials  Spectroscopy  Molecules  
Structures and absorption spectra of sulfur cluster S-9 via first-principles calculations 期刊论文
PHYSICA B-CONDENSED MATTER, 2010, 卷号: 405, 期号: 1, 页码: 148-152
作者:  Lan, Jun-Qing;  Chen, Xiang-Rong;  Bai, Yu-Lin;  Zhu, Jun
收藏  |  浏览/下载：92/0  |  提交时间：2021/02/02
Density-functional theory  Langevin molecular dynamics  Annealing technique  Sulfur clusters  
Structures and absorption spectra of sulfur cluster S-9 via first-principles calculations 期刊论文
PHYSICA B-CONDENSED MATTER, 2010, 卷号: 405, 期号: 1, 页码: 148-152
作者:  Lan, Jun-Qing;  Chen, Xiang-Rong;  Bai, Yu-Lin;  Zhu, Jun
收藏  |  浏览/下载：143/0  |  提交时间：2021/02/02
Density-functional theory  Langevin molecular dynamics  Annealing technique  Sulfur clusters  
Ab initio studies on the stability, magnetic property and electronic structure of the molecule-based magnet: Mn-2(dpp)(2)(H2O)(2)Cl-4 center dot 2H(2)O, dpp=2,3-bis(2-paridyl) pyrazine 期刊论文
Solid State Communications, 2008, 卷号: 145, 期号: 7-8, 页码: 364-367
作者:  S. W. Fan;  K. L. Yao;  Z. L. Liu;  Z. W. Wang
Adobe PDF(672Kb)  |  收藏  |  浏览/下载：84/0  |  提交时间：2012/04/13
Organic Magnetic Semiconductors  Ab Initio Method  Electronic Structure  Ferromagnetic Properties  Copper(Ii) Binuclear Compounds  Transition-metal-complexes  Density-functional Theory  Iron-sulfur Clusters  Organic Ferromagnets  Theoretical-model  Systems  
First-principles calculations for structures and absorption optical spectra of sulfur cluster S-7 期刊论文
PHYSICA B-CONDENSED MATTER, 2004, 卷号: 351, 期号: 1-2, 页码: 197-203
作者:  Chen, XR;  Cheng, Y;  Zhou, XL;  Bai, YL;  Zhu, J
收藏  |  浏览/下载：114/0  |  提交时间：2021/02/02
Pseudopotential density-functional theory  Langevin molecular dynamics  annealing technique  sulfur clusters  
First-principles calculations for structures and absorption optical spectra of sulfur cluster S(7) 期刊论文
Physica B-Condensed Matter, 2004, 卷号: 351, 期号: 1-2, 页码: 197-203
作者:  X. R. Chen;  Y. Cheng;  X. L. Zhou;  Y. L. Bai;  J. Zhu
收藏  |  浏览/下载：77/0  |  提交时间：2012/04/14
Pseudopotential Density-functional Theory  Langevin Molecular Dynamics  Annealing Technique  Sulfur Clusters  Langevin Molecular-dynamics  Ab-initio  Electronic-structure  Liquid  Sulfur  Ci Method  Silicon  Pseudopotentials  Cycloheptasulfur  Spectroscopy