<i>Ab Initio</i>Molecular Dynamics Simulations for Collision between<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msubsup><mml:mrow><mml:mi>C</mml:mi></mml:mrow><mml:mrow><mml:mn>60</mml:mn></mml:mrow><mml:mrow><mml:mspace /><mml:mo>−</mml:mo></mml:mrow></mml:msubsup></mml:mrow></mml:math>and Alkali-Metal Ions: A Possibility of Li@<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">C<

Ohno, Kaoru; Maruyama, Yutaka; Esfarjani, Keivan; Kawazoe, Yoshiyuki; Sato, Noriyoshi; Hatakeyama, Rikizo; Hirata, Takamichi; Niwano, Michio

doi:10.1103/physrevlett.76.3590

Cited by 81 publications

(44 citation statements)

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“…Therefore, the first peak of each radiochromatogram in In order to understand the present experimental results, we use an ab initio molecular dynamics method based on the all-electron mixed basis approach which uses both atomic orbitals (AO) and plane waves (PW) as a basis set within the framework of the local density approximation (LDA). So far, we have carried out simulations of Li-and Be-insertions into C 60 [12,16] by using analytic Slater-type atomic orbitals. Our recent calculations involving the insertion of Kr, Xe [8], K, Cu, As [11,17], Se [9], Sb, Te [10] have used atomic orbitals determined numerically by a standard atomic code based on Herman-Skillman's framework with logarithmic radial meshes [18,19].…”

Section: Resultsmentioning

confidence: 99%

Radiochemical approaches for formation of endohedral fullerenes and MD simulation

Ohtsuki

Ohno

2004

Science and Technology of Advanced Materials

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The formation of atom-doped fullerenes has been investigated by using several types of radionuclides produced by nuclear reactions. From the trace of the radioactivities after a high performance liquid chromatography, it was found that formation of endohedral fullerenes (or heterofullerenes) of small atoms (Be, Li), noble-gas atoms (Kr, Xe) and 4B-6B elements (Ge, As, Se, Sb, Te, etc.) is possible by a recoil process following the nuclear reaction. In order to show the possibility of creating endohedral fullerenes with a suitably high kinetic energy of foreign atoms, we have carried out large-scale ab initio molecular dynamics simulations on the basis of the all-electron mixed-basis approach with atomic orbitals and plane waves for several atoms. q

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Section: Resultsmentioning

confidence: 99%

Radiochemical approaches for formation of endohedral fullerenes and MD simulation

Ohtsuki

Ohno

2004

Science and Technology of Advanced Materials

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“…ions backed up this experimental result, temporally pursuing their interaction process, as demonstrated in Fig. 11b (Ohno et al 1996).…”

Section: Conventional Methods For Synthesizing Endohedral Fullerenesmentioning

confidence: 69%

“…Taking this opportunity accordingly, considerable roles of simulation and modeling studies played in really understanding growth and formation mechanisms of carbon nanostructures have to be validly recognized. A variety of computational techniques including quantum mechanical, tight-binding, and classical approaches have been applied to simulate the formation of endohedral fullerenes (Ohno et al 1996;Shiga et al 2001;Neyts and Bogaerts 2009) and the growth of CNTs (Ding et al 2008;Zhu et al 2010;Shibuta 2011;Neyts 2012;Khalilov et al 2015) and graphene (Meng et al 2012). While most of these simulations are limited to the TCVD case as for the latter, all of the described studies are instructive and useful for the understanding of PECVD growth.…”

Section: History Of Plasma-processing Growth and Formation Of Carbon mentioning

confidence: 99%

Nanocarbon materials fabricated using plasmas

Hatakeyama

2017

Rev. Mod. Plasma Phys.

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Since the discovery of fullerenes more than three decades ago, new kinds of nanoscale materials of carbon allotropes called ''nanocarbons'' have so far been discovered or synthesized at successive intervals as cases such as carbon nanotubes, carbon nanohorns, graphene, carbon nanowalls, and a carbon nanobelt, while nanodiamonds were actually discovered before then. Their attractively excellent mechanical, physical, and chemical properties have driven researchers to continuously create one of the hottest frontiers in materials science and technology. While plasma states have often been involved in their discovery, on the other hand, plasma-based approaches to this exciting field originally hold promising and enormous potentials for advancing and expanding industrial/biomedical applications of nanocarbons of great diversity. This article provides an extensive overview on plasma-fabricated nanocarbon materials, where the term ''fabrication'' is defined as synthesis, functionalization, and assembly of devices to cover a wide range of issues associated with the step-by-step plasma processes. Specific attention has been paid to the comparative examination between plasma-based and non-plasma methods for fabricating the nanocarobons with an emphasis on the advantages of plasma processing, such as low-temperature/large-scale fabrication and diversitycarrying structure controllability. The review ends with current challenges and prospects including a ripple effect of the nanocarbon studies on the development of related novel nanomaterials such as transition metal dichalcogenides. It contains not only the latest progress in the field for cutting-edge scientists and engineers, but also the introductory guidance to non-specialists such as lower-class graduate students.& Rikizo Hatakeyama

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“…According to the ab initio molecular dynamics simulations for collisions between C 60 − and Li + (or Na + ) ions, when a Li + ion of 5 eV hits a point near the center of a C-C bond in C 60 , the C 60 cage is distorted [7]. Accordingly, positive Si ions and negative C 60 ions are thought to collide and bond in the gaseous phase through Coulomb interactions.…”

Section: Resultsmentioning

confidence: 99%

Formation of novel Si-fullerene compound materials using a high-density silicon-ion plasma

2007

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Ab InitioMolecular Dynamics Simulations for Collision betweenC60−and Alkali-Metal Ions: A Possibility of Li@C<

Cited by 81 publications

References 20 publications

Radiochemical approaches for formation of endohedral fullerenes and MD simulation

Radiochemical approaches for formation of endohedral fullerenes and MD simulation

Nanocarbon materials fabricated using plasmas

Formation of novel Si-fullerene compound materials using a high-density silicon-ion plasma

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