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- Shane McDermott, Christopher B. George, Giorgos Fagas, James C. Greer, Mark A. Ratner
- 2009

Two different first-principles methods, one based on density functional theory combined with Green's functions and the other on a configuration interaction method, are used to calculate the electronic transport properties of alkane and silane chains terminated by amine end groups in metal-molecule-metal junctions. The low-voltage conductance is found to… (More)

A formulation for transport in an inhomogeneous, interacting electron gas is described. Electronic current is induced by a constraint condition imposed as a vector Lagrange multiplier. Constrained minimization of the total energy functional on the manifold of an arbitrary constant current leads to a many-electron Schrödinger equation with a complex,… (More)

For investigation of electron transport on the nanoscale, a system possessing a simple-to-interpret electronic structure is composed of alkane chains bridging two electrodes via end groups; to date, the majority of experiments and theoretical investigations on such structures have considered thiols bonding to gold electrodes. Recently experiments show that… (More)

Dissociation energies for the diatomic molecules C2, N2, O2, CO, and NO are estimated using the Monte Carlo configuration interaction (MCCI) and augmented by a second order perturbation theory correction. The calculations are performed using the correlation consistent polarized valence "triple zeta" atomic orbital basis and resulting dissociation energies… (More)

- L. Ansari, B. Feldman, G. Fagas, J. C. Greer
- 2012

In this work, we present atomic scale simulation of junctionless semiconducting single–walled carbon nanotubes field effect transistors (CNT–FETs) and compare their performance to silicon nanowire (SiNW) transistors with similar dimensions. The energy dispersions relations for p–type SiNW and CNT are compared. The response of the transistors to source–drain… (More)

The use of Buckingham (exp-6) van der Waals potentials in molecular dynamics (MD) simulations can quite successfully reproduce experimental thermodynamic data at low densities. However, they are less successful in producing a description of the repulsive regions of the potential energy surface (PES) that is in accord with the results of high-level ab initio… (More)

We present a theoretical study of the bonding of atomic phosphorus to planar hydrocarbons and to curved graphite-like surfaces. We find that bonding of phosphorus to planar polycyclic hydrocarbons induces curvature away from the phosphorus atom, as defined by the pyramidalization angle. Similarly, bonding of atomic phosphorus to the [5,5]… (More)

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