TITLE

Cation-Ï€ interaction of alkali metal ions with C fullerene: a DFT study

AUTHOR(S)
Moradi, Morteza; Peyghan, Ali; Bagheri, Zargham; Kamfiroozi, Mohammad
PUB. DATE
August 2012
SOURCE
Journal of Molecular Modeling;Aug2012, Vol. 18 Issue 8, p3535
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Using first principle calculations, we investigated cation-π interactions between alkali cations (Li, Na, and K) and pristine C or doped fullerenes of BC, and NC. The most suitable adsorption site is found to be atop the center of a six-membered ring of the exterior surface of C molecule. Interaction energies of these cations decreased in the order: Li > Na > K, with values of −31.82, −22.36, and −15.68 kcal mol, respectively. It was shown that the interaction energies are increased and decreased by impurity doping of B and N atoms in adjacent wall of adsorption site, depending on electron donating or receptivity of the doping atoms.
ACCESSION #
78108815

 

Related Articles

  • Facet-dependent electrochemical properties of Co3O4 nanocrystals toward heavy metal ions. Xin-Yao Yu; Qiang-Qiang Meng; Tao Luo; Yong Jia; Bai Sun; Qun-Xiang Li; Jin-Huai Liu; Xing-Jiu Huang // Scientific Reports;10/7/2013, p1 

    Werevealed an interesting facet-dependent electrochemical behavior toward heavy metal ions (HMIs) based on their adsorption behaviors. The (111) facet of Co3O4 nanoplates has better electrochemical sensing performance than that of the (001) facet of Co3O4 nanocubes. Adsorption measurements and...

  • Adsorption of NH[sub 3] and NO[sub 2] molecules on carbon nanotubes. Chang, Hyunju; Lee, Jae Do; Lee, Seung Mi; Lee, Young Hee // Applied Physics Letters;12/3/2001, Vol. 79 Issue 23, p3863 

    Adsorption of NH[sub 3] and NO[sub 2] molecules on semiconducting single-walled carbon nanotubes is investigated using density functional theory. Both NH[sub 3] and NO[sub 2] molecules are found to bind to carbon nanotubes via physisorption. Electron charge transfer is found to be a major...

  • Exohedral and endohedral adsorption of alkaline earth cations in BN nanocluster. Beheshtian, Javad; Tabar, Mohammad; Bagheri, Zargham; Peyghan, Ali // Journal of Molecular Modeling;Mar2013, Vol. 19 Issue 3, p1445 

    Adsorption of three alkaline earth cations inside and outside of a BN nano-cage in aqueous medium was investigated using density functional theory. The results obtained are discussed in terms of thermodynamic, geometric, and electronic properties. Based on the calculation of enthalpy changes at...

  • Charge transfer and formation of reduced Ce3+ upon adsorption of metal atoms at the ceria (110) surface. Nolan, Michael // Journal of Chemical Physics;4/7/2012, Vol. 136 Issue 13, p134703 

    The modification of cerium dioxide with nanoscale metal clusters is intensely researched for catalysis applications, with gold, silver, and copper having been particularly well studied. The interaction of the metal cluster with ceria is driven principally by a localised interaction between a...

  • B80 and B101-103 clusters: Remarkable stability of the core-shell structures established by validated density functionals. Li, Fengyu; Jin, Peng; Jiang, De-en; Wang, Lu; Zhang, Shengbai B.; Zhao, Jijun; Chen, Zhongfang // Journal of Chemical Physics;2/2/2012, Vol. 136 Issue 7, p074302 

    Prompted by the very recent claim that the volleyball-shaped B80 fullerene [X. Wang, Phys. Rev. B 82, 153409 (2010)] is lower in energy than the B80 buckyball [N. G. Szwacki, A. Sadrzadeh, and B. I. Yakobson, Phys. Rev. Lett. 98, 166804 (2007)] and core-shell structure [J. Zhao, L. Wang, F. Li,...

  • Communication: Two-step explosion processes of highly charged fullerene cations C60q+(q = 20-60). Kaoru Yamazaki; Takashi Nakamura; Naoyuki Niitsu; Manabu Kanno; Kiyoshi Ueda; Hirohiko Kono // Journal of Chemical Physics;9/28/2014, Vol. 141 Issue 12, p1 

    To establish the fundamental understanding of the fragmentation dynamics of highly positive charged nano- and bio-materials, we carried out on-the-fly classical trajectory calculations on the fragmentation dynamics of C60 q+ (q ≥ 20-60). We used the UB3LYP/3-21G level of density functional...

  • Lithium adsorption on zigzag graphene nanoribbons. Uthaisar, Chananate; Barone, Veronica; Peralta, Juan E. // Journal of Applied Physics;Dec2009, Vol. 106 Issue 11, p113715-1 

    We have studied the adsorption of Li atoms at the hollow sites of graphene nanoribbons (zigzag and armchair), graphene, and fullerenes by means of density functional theory calculations including local and semilocal functionals. The binding energy of a Li atom on armchair nanoribbons [of about...

  • Surface-induced structural modification in ZnO nanoparticles. Schoenhalz, Aline; Dalpian, Gustavo // Journal of Nanoparticle Research;Oct2012, Vol. 14 Issue 10, p1 

    The majority of unusual properties of semiconductor nanoparticles arise both from quantum confinement effects or from surfaces effects. While the first one is reasonably well understood, very little is known about the effects of the surfaces on these nanostructures. In this manuscript, we have...

  • Enhance diamond coating adhesion by oriented interlayer microcracking. Guo, Haibo; Xiao, Xingcheng; Qi, Yue; Xu, Zhi-Hui; Li, Xiaodong // Journal of Applied Physics;Dec2009, Vol. 106 Issue 12, p123514 

    In this paper, we report a microcrack toughening mechanism for enhancing the adhesion of diamond coating. The oriented microcracks were formed within the TiC interlayer to dissipate strain energy and accommodate deformation via the crack opening-closing mechanism, thus enhancing the...

Share

Read the Article

Courtesy of THE LIBRARY OF VIRGINIA

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics