Structure of chloroaluminum phthalocyanine (CLALPc) on SiO2(100) surface: A combined molecular dynamics(MD) and density functional theory (DFT-D) study

被引:0
|
作者
机构
[1] Fu, Jing Jing
[2] Liao, Y.
来源
Liao, Y. | 1600年 / Journal of Chemical and Pharmaceutical Research, 3/668 Malviya Nagar, Jaipur, Rajasthan, India卷 / 06期
关键词
Adsorption;
D O I
暂无
中图分类号
学科分类号
摘要
引用
收藏
相关论文
共 48 条
  • [31] Atomic structure study of the Ag/MgO(100) surface by an ab initio, total energy molecular cluster method using density functional theory
    Spiess, L
    SURFACE REVIEW AND LETTERS, 1996, 3 (03) : 1365 - 1375
  • [32] Density functional theory study on the atomic structure and electronic states of Cu (100) (√2 x 2 √2) R45°-O surface
    Cai, JQ
    Tao, XM
    Chen, WB
    Zhao, XX
    Tan, MQ
    ACTA PHYSICA SINICA, 2005, 54 (11) : 5350 - 5355
  • [33] Molecular level insights for the corrosion inhibition effectiveness of three amine derivatives on the carbon steel surface in the adverse medium: A combined density functional theory and molecular dynamics simulation study
    Saha, Sourav Kr.
    Murmu, Manilal
    Murmu, Naresh Chandra
    Obot, I. B.
    Banerjee, Priyabrata
    SURFACES AND INTERFACES, 2018, 10 : 65 - 73
  • [34] Molecular structure of Ru(II)/diphosphine/4,6-dimethyl-2-pyrimidinethiol complexes: A combined experimental and density functional theory study
    Lima, Benedicto A. V.
    Varela Jr, Jaldyr de J. G.
    Ellena, Javier
    Batista, Alzir A.
    da Silva, Alberico B. F.
    Correa, Rodrigo S.
    JOURNAL OF MOLECULAR STRUCTURE, 2023, 1282
  • [35] Density functional theory study of N2 adsorption and dissociation on 3d transition metal atoms doped Ir(100) surface
    Song, Wei
    Peng, Weichao
    Ma, Pengfei
    Liu, Xiao
    Guo, Yongliang
    He, Chaozheng
    Fu, Ling
    APPLIED SURFACE SCIENCE, 2022, 597
  • [36] Synthesis, X-ray structure, density functional theory (DFT) study on electronic and optical properties of a novel 2D-polyoxovanadate anionic compound
    Tong, Yi-Ping
    Luo, Guo-Tian
    Zhou, Wen
    Ng, Seik Weng
    INORGANIC CHEMISTRY COMMUNICATIONS, 2010, 13 (11) : 1281 - 1284
  • [37] Selective absorption of H2S and CO2 by azole based protic ionic liquids: A combined density functional theory and molecular dynamics study
    Shaikh, Abdul Rajjak
    Posada-Perez, Sergio
    Brotons-Rufes, Artur
    Pajski, Jason J.
    Vajiha
    Kumar, Gulshan
    Mateen, Ayesha
    Poater, Albert
    Sola, Miquel
    Chawla, Mohit
    Cavallo, Luigi
    JOURNAL OF MOLECULAR LIQUIDS, 2022, 367
  • [38] Enhanced nucleation of Al islands on H-dosed Si(100)-2 x 1 surface: A combined density functional theory and kinetic Monte Carlo study
    Albao, Marvin A.
    Putungan, Darwin B.
    Hsu, Chia-Hsiu
    Chuang, Feng-Chuan
    SURFACE SCIENCE, 2013, 617 : 73 - 80
  • [39] Study on the Mechanism of H2S Adsorption by Different Functional Groups of the Coal Surface Based on Density Functional Theory, Gran Canonical Monte Carlo, and Molecular Dynamics
    Jia, Jinzhang
    Xing, Yinghuan
    LANGMUIR, 2025,
  • [40] Electronic structure of point defects in controlled self-doping of the TiO2 (110) surface:: Combined photoemission spectroscopy and density functional theory study
    Nolan, Michael
    Elliott, Simon D.
    Mulley, James S.
    Bennett, Roger A.
    Basham, Mark
    Mulheran, Paul
    PHYSICAL REVIEW B, 2008, 77 (23)