skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: First-Principles Study of Oxygenated Diamond (001) Surfaces With and Without Hydrogen

Abstract

No abstract prepared.

Authors:
; ; ;
Publication Date:
Research Org.:
National Renewable Energy Lab. (NREL), Golden, CO (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
908008
DOE Contract Number:
AC36-99-GO10337
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Surface Science; Journal Volume: 253; Journal Issue: 9, 2007
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; DIAMONDS; HYDROGEN; PHYSICS; Basic Sciences

Citation Formats

Yang, H., Xu, L., Gu, C., and Zhang, S. B. First-Principles Study of Oxygenated Diamond (001) Surfaces With and Without Hydrogen. United States: N. p., 2007. Web. doi:10.1016/j.apsusc.2006.09.035.
Yang, H., Xu, L., Gu, C., & Zhang, S. B. First-Principles Study of Oxygenated Diamond (001) Surfaces With and Without Hydrogen. United States. doi:10.1016/j.apsusc.2006.09.035.
Yang, H., Xu, L., Gu, C., and Zhang, S. B. Mon . "First-Principles Study of Oxygenated Diamond (001) Surfaces With and Without Hydrogen". United States. doi:10.1016/j.apsusc.2006.09.035.
@article{osti_908008,
title = {First-Principles Study of Oxygenated Diamond (001) Surfaces With and Without Hydrogen},
author = {Yang, H. and Xu, L. and Gu, C. and Zhang, S. B.},
abstractNote = {No abstract prepared.},
doi = {10.1016/j.apsusc.2006.09.035},
journal = {Applied Surface Science},
number = 9, 2007,
volume = 253,
place = {United States},
year = {Mon Jan 01 00:00:00 EST 2007},
month = {Mon Jan 01 00:00:00 EST 2007}
}
  • Using first-principles total energy method, we have studied the structural and electronic properties of Ga- and P-terminated GaP(001)(1×2) surfaces adsorbed with one monolayer of sulfur. It was found that the sulfur atoms prefer to occupy bridge sites and the periodicity becomes (1 × 1) on both Ga- and Pterminated surfaces. The S–Ga bond was confirmed to be stronger than the S–P bond. The electronic analysis showed that the surface state within the energy gap on the Ga-terminated GaP surface was noticeably reduced by the sulfur adsorption, while such reduction does not occur on the P-terminated surface due to the S–Pmore » antibonding state. The nearly filled S dangling bonds on the Ga-terminated surface make this surface resistant to contamination.« less
  • First-principles molecular dynamics simulations of the Pd(001)/3C–SiC(001) nano-layered structure were carried out at different temperatures ranging from 300 to 2100 K. Various PdSi (Pnma, Fm3m, P6m2, Pm3m), Pd 2Si (P6⁻2m, P6 3/mmc, P3m1, P3⁻1m) and Pd 3Si (Pnma, P6 322, Pm3m, I4/mmm) structures under pressure were studied to identify the structure of the Pd/Si and Pd/C interfaces in the Pd/SiC systems at high temperatures. It was found that a large atomic mixing at the Pd/Si interface occurred at 1500–1800 K, whereas the Pd/C interface remained sharp even at the highest temperature of 2100 K. At the Pd/C interface, voids andmore » a graphite-like clustering were detected. Palladium and silicon atoms interact at the Pd/Si interface to mostly form C22-Pd 2Si and D0 11-Pd 3Si fragments, in agreement with experiment.« less
  • The density functional theory and ab initio molecular dynamics simulations are applied to investigate the migration of Mn(II) ions to above-surface sites on spinel Li xMn 2O 4 (001) surfaces, the subsequent Mn dissolution into the organic liquid electrolyte, and the detrimental effects on graphite anode solid electrolyte interphase (SEI) passivating films after Mn(II) ions diffuse through the separator. The dissolution mechanism proves complex; the much-quoted Hunter disproportionation of Mn(III) to form Mn(II) is far from sufficient. Key steps that facilitate Mn(II) loss include concerted liquid/solid-state motions; proton-induced weakening of Mn–O bonds forming mobile OH surface groups; and chemicalmore » reactions of adsorbed decomposed organic fragments. Mn(II) lodged between the inorganic Li 2CO 3 and organic lithium ethylene dicarbonate (LEDC) anode SEI components facilitate electrochemical reduction and decomposition of LEDC. Our findings help inform future design of protective coatings, electrolytes, additives, and interfaces.« less
  • Half-metallic ferromagnetic ordering in semiconductors, essential in the emerging field of spintronics for injection and transport of highly spin polarised currents, has up to now been considered mainly in III–V and II–VI materials. However, low Curie temperatures have limited implementation in room temperature device applications. We report ab initio Density Functional Theory calculations on the properties of Fe in diamond, considering the effects of lattice site, charge state, and Fermi level position. We show that the lattice sites and induced magnetic moments of Fe in diamond depend strongly on the Fermi level position and type of diamond co-doping, with Femore » being energetically most favorable at the substitutional site in p-type and intrinsic diamond, while it is most stable at a divacancy site in n-type diamond. Fe induces spin polarized bands in the band gap, with strong hybridization between Fe-3d and C-2s,2p bands. We further consider Fe-Fe spin interactions in diamond and show that substitutional Fe{sup +1} in p-type diamond exhibits a half-metallic character, with a magnetic moment of 1.0 μ{sub B} per Fe atom and a large ferromagnetic stabilization energy of 33 meV, an order of magnitude larger than in other semiconductors, with correspondingly high Curie temperatures. These results, combined with diamond's unique properties, demonstrate that Fe doped p-type diamond is likely to be a highly suitable candidate material for spintronics applications.« less