Influence of Noble Gas Atoms on B12N12 Fullerene: A DFT Study

被引：6
|
作者：
Paul, Debolina [1 ]
Deb, Jyotirmoy [1 ]
Sarkar, Utpal [1 ]
机构：
[1] Assam Univ, Dept Phys, Silchar 788011, India
来源：
DAE SOLID STATE PHYSICS SYMPOSIUM 2018 | 2019年 / 2115卷
关键词：
XENON DIHYDRIDE; HELIUM-ATOMS; DECAY;
D O I：
10.1063/1.5113010
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
Density functional theory methodology has been used to study the effect of noble gas atoms (Ng = He, Ne, Ar) on B12N12 fullerene cage by their encapsulation in it. The distortion energy, boundary-crossing barrier and UV-visible absorption spectra of He@B12N12, Ne@B12N12 and Ar@B12N12 have been investigated. We have found that the distortion energy and boundary-crossing barrier is minimum in case of He incorporation inside B12N12 and highest for Ar atom, which means trapping He atom would be much easier as compared to Ne and Ar atom in B12N12 fullerene. In addition, the UV-visible absorption spectra show that these fullerenes can be used in UV light protection devices, since their highest absorption takes place at the UV region of the electromagnetic spectra.
引用
收藏
页数：4
相关论文
共 50 条
  • [1] Adsorption of Celecoxib on B12N12 fullerene: Spectroscopic and DFT/TD-DFT study
    Abdolahi, Nafiseh
    Aghaei, Mehrdad
    Soltani, Alireza
    Azmoodeh, Zivar
    Balakheyli, Hanzaleh
    Heidari, Fatemeh
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2018, 204 : 348 - 353
  • [2] Adsorption of Noroxyhydrastinine on the Surface of the B12N12 Fullerene: A DFT/TD-DFT and Spectroscopic Study
    Sharifi, Shamsa
    Azarakhshi, Fatemeh
    Shahab, Siyamak
    Sheikhi, Masoome
    RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 2021, 95 (SUPPL 1) : S189 - S200
  • [3] Adsorption of Noroxyhydrastinine on the Surface of the B12N12 Fullerene: A DFT/TD-DFT and Spectroscopic Study
    Shamsa Sharifi
    Fatemeh Azarakhshi
    Siyamak Shahab
    Masoome Sheikhi
    Russian Journal of Physical Chemistry A, 2021, 95 : S189 - S200
  • [4] Electronic properties of B12N12 fullerene–like nanoclusters functionalized with Schiff bases: a DFT study
    Rezvan Rahimi
    Mohammad Solimannejad
    Structural Chemistry, 2019, 30 : 979 - 987
  • [5] Hybridization of B12N12 and C50 fullerene for the design of new nanobuds: A DFT study
    Azadi, Akram
    Shamlouei, Hamid Reza
    MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 2023, 165
  • [6] Adsorption of Tetryl on the Surface of B12N12: A Comprehensive DFT Study
    Sarvestani, Mohammad Reza Jalali
    Ahmadi, Roya
    CHEMICAL METHODOLOGIES, 2020, 4 (01): : 40 - 54
  • [7] Electronic properties of B12N12 fullerene-like nanoclusters functionalized with Schiff bases: a DFT study
    Rahimi, Rezvan
    Solimannejad, Mohammad
    STRUCTURAL CHEMISTRY, 2019, 30 (03) : 979 - 987
  • [8] B12N12 cluster as a collector of noble gases: A quantum chemical study
    Pino-Rios, R.
    Chigo-Anota, E.
    Shakerzadeh, E.
    Cardenas-Jiron, G.
    PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 2020, 115
  • [9] A DFT study on electronic and optical properties of aspirin-functionalized B12N12 fullerene-like nanocluster
    Vessally, Esmail
    Esrafili, Mehdi D.
    Nurazar, Roghaye
    Nematollahi, Parisa
    Bekhradnia, Ahmadreza
    STRUCTURAL CHEMISTRY, 2017, 28 (03) : 735 - 748
  • [10] A DFT study on adsorption of diazinon and fenitrothion on nanocages B12N12 and B12P12
    Hossein Dashti Khavidaki
    Mousa Soleymani
    Shadi Shirzadi
    Structural Chemistry, 2023, 34 : 1133 - 1142
12345