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Nicola Marzari

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Related publications (234)

A Natural Helical Crystal Lattice Model for Carbon Nanotubes

We propose a novel helical crystal lattice model for chiral and achiral carbon nanotubes (CNTs) where the unit cell and the helical crystal vector are defined in a unique and systematic manner for arbitrary CNTs. The small unit cell of this helical crystal ...

Amer Chemical Soc2013

Covalently Functionalized Metallic Single-Walled Carbon Nanotubes Studied Using Electrostatic Force Microscopy and Dielectric Force Microscopy

Nicola Marzari

Contact less electrostatic force microscopy (EFM) and dielectric force microscopy (DFM) are demonstrated to be very powerful tools of characterizing the electronic properties of individual single-walled carbon nanotubes (SWCNTs). Taking the advantages of t ...

Amer Chemical Soc2013

Towards first-principles electrochemistry

Nicola Marzari, Oliviero Andreussi, Nicéphore Arthur François Bonnet

Amer Chemical Soc2013

Self-consistent continuum solvation (SCCS): The case of charged systems

Nicola Marzari, Oliviero Andreussi

The recently developed self-consistent continuum solvation model (SCCS) [O. Andreussi, I. Dabo, and N. Marzari, J. Chem. Phys. 136, 064102 (2012)] is applied here to charged species in aqueous solutions. Describing ions in solution represents a great chall ...

Amer Inst Physics2013

Electronic, vibrational, and transport properties of pnictogen-substituted ternary skutterudites

Nicola Marzari, Boris Kozinsky

First principles calculations are used to investigate electronic band structure and vibrational spectra of pnictogen-substituted ternary skutterudites. We compare the results with the prototypical binary composition CoSb3 to identify the effects of substit ...

2012

Revised self-consistent continuum solvation in electronic-structure calculations

Nicola Marzari, Oliviero Andreussi

The solvation model proposed by Fattebert and Gygi [J. Comput. Chem. 23, 662 (2002)] and Scherlis et al. [J. Chem. Phys. 124, 074103 (2006)] is reformulated, overcoming some of the numerical limitations encountered and extending its range of applicability. ...

2012

Acoustic Phonon Lifetimes and Thermal Transport in Free-Standing and Strained Graphene

Nicola Marzari

We use first-principles methods based on density functional perturbation theory to characterize the lifetimes of the acoustic phonon modes and their consequences on the thermal transport properties of graphene. We show that using a standard perturbative ap ...

American Chemical Society (ACS)2012

Maximally localized Wannier functions: Theory and applications

Nicola Marzari

The electronic ground state of a periodic system is usually described in terms of extended Bloch orbitals, but an alternative representation in terms of localized "Wannier functions" was introduced by Gregory Wannier in 1937. The connection between the Blo ...

American Institute of Physics2012

Diameter Effect on the Sidewall Functionalization of Single-Walled Carbon Nanotubes by Addition of Dichlorocarbene

Francesco Stellacci, Nicola Marzari

Dichlorocarbene is added to the sidewalls of single-walled carbon nanotubes (SWNTs) with diameters ranging from 1.2 to 2.2 nm. Small diameter SWNTs are found to react much more easily than large diameter SWNTs. Upon functionalization, the conductance could ...

Wiley-V C H Verlag Gmbh2012

Transport properties of room-temperature ionic liquids from classical molecular dynamics

Nicola Marzari, Oliviero Andreussi

Room-temperature ionic liquids (RTILs) have attracted much attention in the scientific community in the past decade due their novel and highly customizable properties. Nonetheless, their high viscosities pose serious limitations to the use of RTILs in prac ...

Amer Inst Physics2012

High Thermal Conductivity in Short-Period Superlattices

Nicola Marzari

The thermal conductivity of ideal short-period superlattices is computed using harmonic and anharmonic force constants derived from density-functional perturbation theory and by solving the Boltzmann transport equation in the single-mode relaxation time ap ...

American Chemical Society (ACS)2011

Improving the Electrical Conductivity of Carbon Nanotube Networks: A First-Principles Study

Nicola Marzari

We address the issue of the low electrical conductivity observed in carbon nanotube networks using first-principles calculations of the structure, stability, and ballistic transport of different nanotube junctions. We first study covalent linkers, using th ...

2011

Berry phase and pseudospin winding number in bilayer graphene

Nicola Marzari

Ever since the novel quantum Hall effect in bilayer graphene was discovered, and explained by a Berry phase of 2 pi [K. S. Novoselov et al., Nat. Phys. 2, 177 (2006)], it has been widely accepted that the low-energy electronic wave function in this system ...

2011

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Roberto Car, Alfredo Pasquarello, Gabriele Sclauzero, Nicola Marzari, Lorenzo Paulatto, Matteo Cococcioni

QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). The ac ...

2009

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