Theoretical Study on the Peanut-Shaped Dimers and Nanotubes Consisted of C 50 Cages

Feng

et al. 2019

Nanomaterials

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This work reveals first principle results of the endohedral fullerenes made from neutral or charged single atomic lithium (Li or Li+) encapsulated in fullerenes with various cage sizes. According to the calculated binding energies, it is found that the encapsulation of a single lithium atom is energetically more favorable than that of lithium cation. Lithium, in both atomic and cationic forms, exhibits a clear tendency to depart from the center in large cages. Interaction effects dominate the whole encapsulation process of lithium to carbon cages. Further, the nature of the interaction between Li (or Li+) and carbon cages is discussed based on reduced density gradient, energy decomposition analysis, and charge transfer.

Section: Introductionmentioning

confidence: 99%

Interaction in Li@Fullerenes and Li+@Fullerenes: First Principle Insights to Li-Based Endohedral Fullerenes

Feng

et al. 2019

Nanomaterials

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“…In Table , we summarize the energy levels of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) of the cellulose chains, which play an important role in chemical reactions for the reactant . HOMO (or LUMO) energy levels are ranged from −8.410 to −8.328 eV (or from 2.15 to 2.291 eV for LUMO), which are lower than those of the α ‐ d ‐glucose.…”

Section: Resultsmentioning

confidence: 99%

Polymerized cellulose building blocks: relative energy, electronic property, and reactivity from quantum chemical approach

Polymers for Advanced Techs

Wang

et al. 2015

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This work presented quantum chemical studies of the polymerized cellulose building blocks based on Kohn–Sham density functional theory. The relative energy, electronic property, and reactivity of the polymerized cellulose fragments with various sizes were investigated. According to the cohesive energy, the cellulose polymers with longer chains were energetically more favorable. The hydration energies were all positive and exhibited a nearly linear enhancement as the elongation of polymerized cellulose fragments. The electronic properties of the cellulose chains with various sizes were discussed based on the frontier molecular orbital theory. Besides, the reactivity of the polymerized cellulose building blocks was also investigated based on ionization potential, electron affinity energy, and the Fukui function. Copyright © 2015 John Wiley & Sons, Ltd.

“…During the last two decades, a great number of studies have been carried out to investigate the structures and physical properties of CNTs and the derivates [3][4][5][6]. Among them, the substitutionally doped CNTs, in which one or more carbon atoms of the tubes are substituted by heteroatoms, have especially caught the eyes of the researchers recently.…”

Section: Introductionmentioning

confidence: 99%

Doping the armchair single-walled carbon nanotubes by silicon substitutions: A density functional theory study

2013 International Conference on Manipulation, Manufacturing and Measurement on the Nanoscale

et al. 2013

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In this paper the nanotubes obtained by silicon atoms substitutionally doping the armchair single-walled carbon nanotubes were investigated by quantum chemistry calculations under the framework of density functional theory. The geometrical structures, relative stabilities and electronic properties of the fifteen Si-doped tubes were studied in details and compared with those of the pristine (5, 5) tubes. It is found that the Si atoms tend to "pop out" from the original positions when the silicon atoms are introduced into the nanotubes. The Sidoped nanotubes exhibit lower thermodynamic stability than those of the undoped tubes from viewpoint of cohesive energy, and this is similar to the case of the silicon doped zigzag nanotubes. The energy levels of the frontier orbitals vary very little when the silicon atom is introduced into the nanotubes. However, most hybrid nanotubes present smaller energy gaps than those of the pristine ones.