in this study, we have investigated radius dependence of hydrogen storage within armchair (n,n) single walled carbon nanotubes (swcnt) in a square arrays. to this aim, we have employed equilibrium molecular dynamics (md) simulation. our simulations results reveal that radius of carbon nanotubes are an important and influent factor in hydrogen distribution inside carbon nanotubes and consequentl...

We report a new pathway to fabricate armchair graphene nanoribbons with five carbon atoms in the cross section (5-AGNRs) on Cu(111) surfaces. Instead of using haloaromatics as precursors, the 5-AGNRs are synthesized via a surface assisted decarboxylation reaction of perylene-3,4,9,10-tetracarboxylic dianhydride (PTCDA). The on-surface decarboxylation of PTCDA can produce extended copper-perylen...

This introductory chapter begins with a summary of the developments of the theory of defects in semiconductors in the past 50 years. This is followed by an overview of single-particle methods and today’s first-principles approach, rooted in density-functional theory. Much more detail about this theory and the approximations it involves is found in subsequent chapters. The last section discusses...

1. McKinsey’s reductio argument: Externalism and self-knowledge In ‘Anti-individualism and privileged access’ (1991), Michael McKinsey asks us to consider the following three propositions, where ‘E’ says that some particular externalist condition for thinking that water is wet is met: (1) Oscar knows a priori that he is thinking that water is wet. (2) The proposition that Oscar is thinking that...

We seem to be able acquire evaluative knowledge by mere reflection, or “from the armchair.” But how? This question is especially pressing for proponents of sentimental perceptualism, which view that our rooted in affective experiences much way everyday empirical perception. While such seems partially explained causal relations between perceptions and properties world, armchair inquiry, relevant...

We study the properties of flat bands that appear in a heterostructure composed strands different widths graphene armchair nanoribbons. One is reminiscent one appears pristine nanoribbons and has its origin quantum mechanical destructive interference effect, dubbed ``Wannier orbital states'' by Lin et al. Phys. Rev. B 79, 035405 (2009). The additional found these heterostructures, some reasonab...

In this study, we have investigated radius dependence of hydrogen storage within armchair (n,n) single walled carbon nanotubes (SWCNT) in a square arrays. To this aim, we have employed equilibrium molecular dynamics (MD) simulation. Our simulations results reveal that radius of carbon nanotubes are an important and influent factor in hydrogen distribution inside carbon nanotubes and consequentl...

We study the effect of twist on the electronic structure of H-terminated armchair graphene nanoribbons, for both relaxed and unrelaxed unit cell size. We investigate the band gap change as a function of the twist angle for different ribbon widths. In the case of unrelaxed unit cell size, the band gap closes for smaller twist angles as opposed to relaxed unit cell size. We calculate strain energ...

In this paper we demonstrate that soliton solutions, whose existence is well known in one-dimensional (1D) model anharmonic systems, can also exist in more complex systems such as carbon nanotubes (CNT). We investigate armchair and zigzag nanotubes and show that both can be simplified to anharmonic 1D lattice models with reduced internal degrees of freedom. Because of the differences in chirali...