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Bui, Viet Q,Le, Hung M,Kawazoe, Yoshiyuki,Kim, Yongho Institute of Physics 2017 Journal of Physics, Condensed Matter Vol.29 No.1
<P>In this paper, we propose the use of benzene (Bz) to cover the active site on top of a transition metal atom (Cr/Mn/Fe) adsorbed on the MoS<SUB>2</SUB> monolayer. Stable configurations of adatom on the MoS<SUB>2</SUB> surface were predicted using first-principles calculations and their electronic, magnetic properties were investigated. In addition, the influence of vertical electric field on the electronic band structures of the systems was carefully examined. Analyzing the adsorption energies of transition metals given by the PBE calculations, we found that the benzene molecule stabilized the binding of Cr and Mn on the MoS<SUB>2</SUB> surface, but destabilized the Fe binding by approximately 33% of adsorption energy. The attachment of benzene caused modifications on the total magnetizations of the Cr–MoS<SUB>2</SUB> and Mn–MoS<SUB>2</SUB> structures. The Bz–Mn@MoS<SUB>2</SUB> structure was found to exhibit half-metallicity with 100% spin polarization at the Fermi level. The influence of various degrees of vertical electric field was shown to produce a tensile stress, which altered the lattice parameters and led to band gap narrowing and dramatic shifts of the Fermi level.</P>
HYDROGEN STORAGE ON NANOFULLERENE CAGES
NATARAJAN SATHIYAMOORTHY VENKATARAMANAN,HIROSHI MIZUSEKI,YOSHIYUKI KAWAZOE 성균관대학교(자연과학캠퍼스) 성균나노과학기술원 2009 NANO Vol.4 No.5
In this paper, we discuss and compare various nanocage materials proposed theoretically as storage medium for hydrogen. Doping of transition elements leads to clustering which reduces the gravimetric density of hydrogen, while doping of alkali and alkali-earth metals on the nanocage materials, such as carborides, boronitride, and boron cages, were stabilized by the charger transfer from the dopant to the nanocage. Further, the alkali or alkali-earth elements exist with a charge, which are found to be responsible for the higher uptake of hydrogen, through a dipole–dipole and change-induced dipole interaction. The binding energies of hydrogen on these systems were found to be in the range of 0.1 eV to 0.2 eV, which are ideal for the practical applications in a reversible system.
Ryoji Sahara,Hiroshi Mizuseki,Kaoru Ohno,Yoshiyuki Kawazoe 한국물리학회 2008 THE JOURNAL OF THE KOREAN PHYSICAL SOCIETY Vol.52 No.4
Temperature dependence of the bulk modulus in five fcc metals are analyzed by using a fcc lattice-gas model. To treat actual systems as quantitatively as possible, we introduce two empirical potentials, which have been widely used for molecular dynamics (MD) simulations. The potentials are mapped onto the fcc lattice by using the potential renormalization technique, which gives a reasonable way to map interatomic potentials, such as MD potentials, onto lattice models, in order to overcome the shortcomings of lattice-gas models of neglecting the internal entropy of the system. By comparing the results with experimental, MD and first-principles data, the renormalized potential is found to reproduce the temperature dependence of the bulk modulus well. Temperature dependence of the bulk modulus in five fcc metals are analyzed by using a fcc lattice-gas model. To treat actual systems as quantitatively as possible, we introduce two empirical potentials, which have been widely used for molecular dynamics (MD) simulations. The potentials are mapped onto the fcc lattice by using the potential renormalization technique, which gives a reasonable way to map interatomic potentials, such as MD potentials, onto lattice models, in order to overcome the shortcomings of lattice-gas models of neglecting the internal entropy of the system. By comparing the results with experimental, MD and first-principles data, the renormalized potential is found to reproduce the temperature dependence of the bulk modulus well.
New carbon allotropes in sp + sp<sup>3</sup> bonding networks consisting of C<sub>8</sub> cubes
Wang, Jian-Tao,Chen, Changfeng,Mizuseki, Hiroshi,Kawazoe, Yoshiyuki The Royal Society of Chemistry 2018 Physical Chemistry Chemical Physics Vol.20 No.12
<P>We identify using <I>ab initio</I> calculations new types of three-dimensional carbon allotrope constructed by inserting acetylenic or diacetylenic bonds into a body-centered cubic C8 lattice. The resulting sp + sp<SUP>3</SUP>-hybridized cubane-yne and cubane-diyne structures consisting of C8 cubes can be characterized as a cubic crystalline modification of linear carbon chains, but energetically more favorable than the simplest linear carbyne chain and the cubic tetrahedral diamond and yne-diamond consisting of C4 tetrahedrons. Electronic band calculations indicate that these new carbon allotropes are semiconductors with an indirect band gap of 3.08 eV for cubane-yne and 2.53 eV for cubane-diyne. The present results establish new types of carbon phases consisting of C8 cubes and offer insights into their outstanding structural and electronic properties.</P>
Hiroshi Mizuseki,Rodion V. Belosludov,Tomoki Uehara,Sang Uck Lee,Yoshiyuki Kawazoe 한국물리학회 2008 THE JOURNAL OF THE KOREAN PHYSICAL SOCIETY Vol.52 No.4
Recently, molecular electronics has been attracting significant attention as a post-silicon enabling technology for the fabrication of future nanoscale electronic devices. The geometric and the electronic structures of the proposed configurations of ferrocene-based dimer systems, such as bisferrocene-2,4-dithiolate, s-(bisferrocenyl)indacene-2,6-dithiolate and bis(ferrocenyl)pentalene-2,5-dithiolate, were examined using density functional theory. The transport properties were investigated using the nonequilibrium Green's function formalism for quantum transport. The results obtained indicate that the transmission coefficients of the dimers strongly depend on the metal-metal distance and on delocalization of the molecular levels. Thus, control of molecular orbital delocalization can be achieved by designing the metallocene-based polymer such that the metal-metal distance is optimal. Recently, molecular electronics has been attracting significant attention as a post-silicon enabling technology for the fabrication of future nanoscale electronic devices. The geometric and the electronic structures of the proposed configurations of ferrocene-based dimer systems, such as bisferrocene-2,4-dithiolate, s-(bisferrocenyl)indacene-2,6-dithiolate and bis(ferrocenyl)pentalene-2,5-dithiolate, were examined using density functional theory. The transport properties were investigated using the nonequilibrium Green's function formalism for quantum transport. The results obtained indicate that the transmission coefficients of the dimers strongly depend on the metal-metal distance and on delocalization of the molecular levels. Thus, control of molecular orbital delocalization can be achieved by designing the metallocene-based polymer such that the metal-metal distance is optimal.