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Structural, mechanical, and electronic properties of defect-patterned graphene nanomeshes from first principles
(American Physical Society, 2011)
Motivated by the state of the art method for fabricating high-density periodic nanoscale defects in graphene, the structural, mechanical, and electronic properties of defect-patterned graphene nanomeshes including diverse ...
Effects of hydrogen adsorption on single-wall carbon nanotubes: metallic hydrogen decoration
(American Physical Society, 2002)
We show that the electronic and atomic structure of carbon nanotubes undergo dramatic changes with hydrogen chemisorption from first principle calculations. Upon uniform exohydrogenation at half coverage, the cross sections ...
Vibrations of the cubane molecule: inelastic neutron scattering study and theory
(Elsevier, 1999-08-13)
Cubane (C8H8) is an immensely strained molecule whose C-C-C bond angle is 90 degrees rather than 109.5 degrees as expected for sp(3) bonding of carbon. We have measured the intramolecular vibrational spectrum of cubane ...
First-principles investigation of structural and electronic properties of solid cubane and its doped derivatives
(American Physical Society, 2000)
The electronic and structural properties of molecular and solid cubane have been studied by first-principles, self-consistent field total energy calculations. Calculated molecular properties such as equilibrium geometry ...
Te covered Si(001): a variable surface reconstruction
(American Physical Society, 2001)
At a given temperature, clean and adatom covered silicon surfaces usually exhibit well-defined reconstruction patterns. Our finite temperature ab initio molecular dynamics calculations show that the tellurium covered Si(001) ...
Yielding and fracture mechanisms of nanowires
(American Physical Society, 1997)
This paper presents a detailed analysis of atomic structure and force variations in metal nanowires under tensile strain. Our work is based on state of the art molecular dynamics simulations and ab initio self-consistent ...
Effects of adatoms and physisorbed molecules on the physical properties of antimonene
(American Physical Society, 2016)
A recent study predicted that a 2D single layer of antimony in buckled honeycomb as well as asymmetric washboard structures, named antimonene, is stable at high temperature and displays semiconducting properties. Based on ...
Atomic-scale study of dry sliding friction
(American Physical Society, 1997)
We present a theoretical study of dry sliding friction, which has a close bearing on the experiments done by using the atomic and friction force microscope. By performing atomic-scale calculations for the friction between ...
Electronic structure of the contact between carbon nanotube and metal electrodes
(American Institute of Physics, 2003)
Our first-principles study of the contact between a semiconducting single-walled carbon nanotube
~s-SWNT! and metal electrodes shows that the electronic structure and potential depend strongly on
the type of metal. The ...
Reduced density matrix approach to phononic dissipation in friction
(2000)
Understanding mechanisms for energy dissipation from nanoparticles in contact with large samples is a central problem in describing friction microscopically. Calculation of the reduced density matrix appears to be the most ...