Results 81 to 90 of about 10,291,480 (158)
Structure and dynamics of C60 and C70 from tight-binding molecular dynamics
, 1992 Structural and vibrational properties of C60 and C70 fullerenes are studied by molecular dynamics using a recently developed tight-binding potential model. It is shown that this tight-binding molecular-dynamics scheme has accuracy comparable to ab initio
Wang, C. Z., Ho, K. M., Chan, C. T.
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Comparative analysis of the process of formation of fractal metal films: atomistic simulation
Физико-химические аспекты изучения кластеров, наноструктур и наноматериаловIn this paper, molecular dynamics method and the tight-binding potential were used to simulate a molecular beam epitaxy process for the formation of fractal metal films of copper subgroup elements (Ag, Au, Cu) on a solid surface of a more refractory ...
V.A. Anofriev +4 more
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Conformational changes in the catalytically inactive nucleotide-binding site of CFTR. [PDF]
, 2013 A central step in the gating of the cystic fibrosis transmembrane conductance regulator (CFTR) chloride channel is the association of its two cytosolic nucleotide-binding domains (NBDs) into a head-to-tail dimer, with two nucleotides bound at the ...
Mihályi Csaba +19 more
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Физико-химические аспекты изучения кластеров, наноструктур и наноматериаловThe processes of the structure formation in Ti-V binary nanoparticles and the factors influencing the crystallization process are discussed. The objects of study were Ti-V binary nanoparticles containing N=200, 400, 800, 1520, 3000, and 5000 atoms with ...
K.G. Savina +6 more
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Tight-Binding Approach to . . .
, 1985 We present a tight-binding cluster calculation including interatomic Coulomb repulsion for field-induced adsorption and desorption. For electric field strengths F up to the desorption threshold F-1.5 V/A for N, on Fe(ll1) we calculate total potential ...
J. H. Block, H. J. Kreuzer, D. Tománek
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Let there be Light in Tight Binding
, 1997 Empirical tight-binding theory is generalized to incorporate time-dependent electromagnetic fields in a systematic and gauge-invariant manner that does not introduce any extra adjustable parameters.
A. Görling, M. Graf, P. Vogl
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Физико-химические аспекты изучения кластеров, наноструктур и наноматериаловThe reliability of the atomistic simulation is determined in terms of the correctness of the problem statement, including the choice of the interatomic interaction potential and its parameterization. In this paper, a detailed testing of the tight-binding
N.Yu. Sdobnyakov +6 more
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Emergence of quasiparticle Bloch states in artificial crystals crafted atom-by-atom
SciPost Physics, 2017 The interaction of electrons with a periodic potential of atoms in crystalline solids gives rise to band structure. The band structure of existing materials can be measured by photoemission spectroscopy and accurately understood in terms of the tight ...
Jan Girovsky, Jose L. Lado, Floris E. Kalff, Eleonora Fahrenfort, Lucas J. J. M. Peters, Joaquín Fernández-Rossier, Alexander F. Otte
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Spectral properties of a tight binding Hamiltonian with period doubling potential
Communications in Mathematical Physics, 1991 One dimensional tight binding Schrödinger operators, i.e. Hamiltonian operators whose potential is a diagonal matrix with an aperiodic sequence as elements, are studied. The paper attempts to give a complete and detailed analysis of the case of period double sequences.
Bellissard, Jean +2 more
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Topological phase in oxidized zigzag stanene nanoribbons
AIP Advances, 2016 First-principles and semi-empirical tight binding calculations were performed to understand the adsorption of oxygen on the surface of two dimensional (2D) and zigzag stanene nano-ribbons.
Mohsen Modarresi +4 more
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