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Title: Phase diagram of carbon-nickel-tungsten: A superatom model

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Journal Article: Publisher's Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 1; Journal Issue: 4; Related Information: CHORUS Timestamp: 2017-09-08 10:16:25; Journal ID: ISSN 2475-9953
American Physical Society
Country of Publication:
United States

Citation Formats

Yao, Sanxi, Gao, Qin, Widom, Michael, Marvel, Christopher, and Harmer, Martin. Phase diagram of carbon-nickel-tungsten: A superatom model. United States: N. p., 2017. Web. doi:10.1103/PhysRevMaterials.1.043402.
Yao, Sanxi, Gao, Qin, Widom, Michael, Marvel, Christopher, & Harmer, Martin. Phase diagram of carbon-nickel-tungsten: A superatom model. United States. doi:10.1103/PhysRevMaterials.1.043402.
Yao, Sanxi, Gao, Qin, Widom, Michael, Marvel, Christopher, and Harmer, Martin. Fri . "Phase diagram of carbon-nickel-tungsten: A superatom model". United States. doi:10.1103/PhysRevMaterials.1.043402.
title = {Phase diagram of carbon-nickel-tungsten: A superatom model},
author = {Yao, Sanxi and Gao, Qin and Widom, Michael and Marvel, Christopher and Harmer, Martin},
abstractNote = {},
doi = {10.1103/PhysRevMaterials.1.043402},
journal = {Physical Review Materials},
number = 4,
volume = 1,
place = {United States},
year = {Fri Sep 08 00:00:00 EDT 2017},
month = {Fri Sep 08 00:00:00 EDT 2017}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on September 8, 2018
Publisher's Accepted Manuscript

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  • For the purpose of choosing optimum compositions of nickel alloys with aluminium and tungsten the authors conduct experiments on the phase transformations occurring in both binary and ternary forms of the title alloy under conditions of annealing and cooling and at various quantity ratios of the components. Phase diagrams and thermograms are provided for six different compositions.
  • We report on quantum molecular dynamics simulations of C{sub 28} deposition on a semiconducting surface. Our results show that under certain deposition conditions C{sub 28} {close_quote}s act as building blocks on a nanometer scale to form a thin film of nearly defect-free molecules. The C{sub 28} {close_quote}s behave as carbon superatoms, with the majority of them being threefold or fourfold coordinated, similar to carbon atoms in amorphous systems. The microscopic structure of the deposited film supports recent suggestions about the stability of a new form of carbon, the hyperdiamond solid. {copyright} {ital 1997} {ital The American Physical Society}
  • By first-principles theory we study the nearly free electron (NFE) states of carbon and boron nitride nanotubes. In addition to the well-known π* bands, we found a series of one-dimensional (1D) NFE bands with on-axis spatial distributions, which resemble atomic orbitals projected onto a plane. These bands are 1D counterparts of the recently discovered superatom orbitals of 0D fullerenes. In addition to the previously reported lowest energy NFE state with the angular quantum number l = 0 corresponding to s atomic orbital character, we find higher energy NFE bands with l > 0 corresponding to the p, d, etc., orbitals.more » We show that these atom-like states of nanotubes originate from the many-body screening, which is responsible for the image potential of the parent two-dimensional (2D) graphene or BN sheets. With a model potential that combines the short-range exchange-correlation and the long-range Coulomb interactions, we reproduce the energies and radial wave function profiles of the NFE states from the density functional theory calculations. When the nanotube radius exceeds the radial extent on NFE states, the NFE state energies converge to those of image potential states of the parent 2D molecular sheets. To explore possible applications in molecular electronics that take advantage of the NFE properties of nanotube building blocks, we investigate the modification of NFE states by transverse electric fields, alkali metal encapsulation, and lateral and concentric nanotube dimerization.« less