Theoretical Study of Single Graphene-like Semiconductor Layer Made of Si and Transition Metal Atoms

2008 ◽  
Author(s):  
Takehide Miyazaki ◽  
Noriyuki Uchida ◽  
Toshihiko Kanayama
Keyword(s):  
Transition Metal ◽  
Theoretical Study ◽  
Semiconductor Layer ◽  
Metal Atoms ◽  
Transition Metal Atoms

Theoretical Study of Si-Rich Transition-Metal Silicides with Double-Graphene-Like Structures

2006 ◽  
Vol 958 ◽  
Author(s):  
Takehide Miyazaki ◽  
Toshihiko Kanayama
Keyword(s):  
Transition Metal ◽  
Theoretical Study ◽  
Layer Structure ◽  
Geometry Optimization ◽  
Energy Calculation ◽  
Total Energy Calculation ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Metal Silicides ◽  
Potential Impact

ABSTRACTWe propose a novel form of graphene-like Si nanostructure based on ab initio total-energy calculation and geometry optimization, (MSi12)n, with M being transition metal atom. It has a three-layer structure, where the two layers of Si atoms in graphene-like positions sandwich another layer of transition metal atoms. The electronic structure may become semiconducting or metallic, depending on the choice of M and arrangement of Si atoms. This hypothetical material can be regarded as a Si-rich phase of transition metal silicide. A potential impact of our finding in forthcoming ultra-scaled Si technology is also discussed.

A theoretical study of the activation of the carbon-hydrogen bond in ethylene by second-row transition-metal atoms

1993 ◽  
Vol 115 (5) ◽  
pp. 1952-1958 ◽  
Author(s):  
Per E. M. Siegbahn ◽  
Margareta R. A. Blomberg ◽  
Mats Svensson
Keyword(s):  
Hydrogen Bond ◽  
Transition Metal ◽  
Theoretical Study ◽  
Metal Atoms ◽  
Transition Metal Atoms

Theoretical study of the activation of the nitrogen-hydrogen bond in ammonia by second row transition metal atoms

1993 ◽  
Vol 32 (20) ◽  
pp. 4218-4225 ◽  
Author(s):  
Margareta R. A. Blomberg ◽  
Per E. M. Siegbahn ◽  
Mats Svensson
Keyword(s):  
Hydrogen Bond ◽  
Transition Metal ◽  
Theoretical Study ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Nitrogen Hydrogen Bond

Theoretical study of the activation of the oxygen-hydrogen bond in water by second-row transition-metal atoms

1993 ◽  
Vol 97 (11) ◽  
pp. 2564-2570 ◽  
Author(s):  
Per E. M. Siegbahn ◽  
Margareta R. A. Blomberg ◽  
Mats Svensson
Keyword(s):  
Hydrogen Bond ◽  
Transition Metal ◽  
Theoretical Study ◽  
Metal Atoms ◽  
Transition Metal Atoms

scholarly journals Theoretical study on structures and magnetic properties of NaxV (x=1-12) atomic clusters

2015 ◽  
Vol 18 (2) ◽  
pp. 177-186
Author(s):  
Thanh Tho Bui ◽  
Khung Moc Trang ◽  
Hong Van Nguyen
Keyword(s):  
Magnetic Properties ◽  
Transition Metal ◽  
Theoretical Study ◽  
Structural Parameters ◽  
Atomic Clusters ◽  
Atomic Orbitals ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Interesting Difference ◽  
Theoretical Results

Superatoms, novel entities have been studied extensively in recent years, can be stabilized by mixing with transition metal atoms for forming atomic clusters. The aim of this contribution is to present some recent theoretical results on the application of quantum calculations for examining the structures and magnetic properties of the atomic clusters NaxV (x=1-12) made from the mixing of Nax superatoms with vanadium, a transition metal atom. Optimized structures of NaxV (x=1-12) are determined by using the TPSSTPSS/DGDZVP DFT calculations. Characteristics of optimized structures, as structural parameters, values of the magnetic moment on the atomic orbitals are determined. The obtained results point out that: (1) the Na8V cluster is the most stable in NaxV (x=1-12) atomic clusters and (2) the value of themagnetic moment of Na8V cluster is mainly influenced by the orbital magnetic momentof the atom V and this is an interesting difference from other remaining NaxV(x≠8) clusters

Theoretical study of the binding of ethylene to second-row transition metal atoms

1992 ◽  
Vol 96 (24) ◽  
pp. 9794-9800 ◽  
Author(s):  
Margareta R. A. Blomberg ◽  
Per E. M. Siegbahn ◽  
Mats Svensson
Keyword(s):  
Transition Metal ◽  
Theoretical Study ◽  
Metal Atoms ◽  
Transition Metal Atoms
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