Published January 1, 2006 | Version v1
Journal article Metadata-only

Ab initio study of molecular adsorption on hydrogenated diamond (001) surfaces

Creators

  • 1. State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012 (China)
  • 2. National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, PO Box 603, Beijing 100080 (China)

Description

The interaction of molecules (HCl, NH3 and H2O) and the hydrogenterminated diamond (001) surface is studied with ab inito simulation. Both the energy and the geometry indicate that the surface H atoms are more favourable to pull the H atoms of these polar molecules. The calculated charge redistribution reveals that a weak covalent interaction formed between H atom of adsorbate molecules and the H atom of the diamond surface

Availability note (English)

Available online at http://stacks.iop.org/1742-6596/29/145/jpconf6_29_027.pdf or at the Web site for the Journal of Physics. Conference Series (Online) (ISSN 1742-6596) http://www.iop.org/

Additional details

Identifiers

URL
http://stacks.iop.org/1742-6596/29/145/jpconf6_29_027.pdf;
DOI
10.1088/1742-6596/29/1/027;

Publishing Information

Journal Title
Journal of Physics. Conference Series (Online)
Journal Volume
29
Journal Issue
1
Journal Page Range
p. 145-149
ISSN
1742-6596

Conference

Title
3. conference of the Asian Consortium for Computational Materials Science
Acronym
ACCMS-3
Dates
8-11 Sep 2005
Place
Beijing (China)

INIS

Country of Publication
United Kingdom
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
37056163
Subject category
S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
Resource subtype / Literary indicator
Conference
Descriptors DEI
ADSORPTION; AMMONIA; ATOMS; COVALENCE; DIAMONDS; GEOMETRY; HYDROCHLORIC ACID; MOLECULES; SIMULATION; SURFACES; WATER
Descriptors DEC
CARBON; CHLORINE COMPOUNDS; ELEMENTS; HALOGEN COMPOUNDS; HYDRIDES; HYDROGEN COMPOUNDS; INORGANIC ACIDS; INORGANIC COMPOUNDS; MATHEMATICS; MINERALS; NITROGEN COMPOUNDS; NITROGEN HYDRIDES; NONMETALS; OXYGEN COMPOUNDS; SORPTION