Reconstruction of Pristine and Hydrolyzed Quartz Surfaces

Details

• Personal Author:
  Murashov VV ; Murashov VV
• Description:
  Reconstruction of the most common pristine and hydrolyzed surfaces of quartz was investigated with periodic density functional theory calculations. Surface energies of reconstructed pristine faces, pertinent to quartz growth morphologies in melts, are found to range from 0.071 eV/A2 for the (101) surface to 0.139 eV/A2 for the (001) surface, and they increase as (101) < (102) < (112) < [(100), (111)] < (110) < (001). Four types of reconstruction reactions are observed: (1) formation of two-membered rings from vicinal silyl and siloxy sites, (2) formation of a pair of tricoordinated/unicoordinated oxygen atoms, (3) formation of three-membered rings, and (4) transformation of silanone sites into siloxane sites. The main features of reconstructed pristine quartz surfaces are two-membered rings formed from bridged siloxy and silyl sites on all investigated surfaces, a stable site complex with geminal positively charged tricoordinated and negatively charged unicoordinated oxygen atoms revealed on the (112) surface, and charged nonbridged siloxy/silyl sites, which are more stable than radical siloxy/silyl sites. Hydrolyzed surface energies range from -0.010 eV/A2 for the (001) surface to 0.002 eV/A2 for the (101) surface and increase as (001) < (110) < (102) < (111) < (100) < (112) < (101). The hydrolyzed surface stability is found to depend strongly on inter-site silanol hydrogen bonding. Observed networks of hydrogen bonds are important for interactions between silica surfaces and biomolecules in an aqueous environment. [Description provided by NIOSH]
• Subjects:
  Aluminum Silicates Dust Environmental Health Occupational Health Quartz Safety Silicon Dioxide
• Keywords:
  Aqueous-solutions Environmental-factors Morphology Quartz-dust Silica-dusts Silicates Surface-properties
• ISSN:
  1520-6106
• Document Type:
  Text
• Genre:
  Journal Article ; Journal Article
• Place as Subject:
  OSHA Region 3 ; West Virginia
• CIO:
  National Institute for Occupational Safety and Health (NIOSH) ; National Institute for Occupational Safety and Health (NIOSH)
• Division:
  HELD - Health Effects Laboratory Division ; HELD - Health Effects Laboratory Division
• Topic:
  Workplace Safety & Health ; Workplace Safety & Health
• Location:
  North America ; North America
• Volume:
  109
• Issue:
  9
• NIOSHTIC Number:
  nn:20026557
• Citation:
  J Phys Chem B Condens Mater Surf Interfaces Biophys 2005 Mar; 109(9):4144-4151
• CAS Registry Number:
  Quartz (SiO2) (CAS RN 14808-60-7) ; Quartz (SiO2) (CAS RN 14808-60-7)
• Federal Fiscal Year:
  2005
• Peer Reviewed:
  True
• Source Full Name:
  The Journal of Physical Chemistry, Part B. Condensed Matter, Materials, Surfaces, Interfaces & Biophysical
• Collection(s):
  National Institute for Occupational Safety and Health
• Main Document Checksum:
  urn:sha-512:84729013026beb7c6e5175a80152ac5a1134545fd0b31973a2df92a8beeccfdba99d6599bd49b6411f07df3bfcc33272a82fbb0d2a074eaccd767e24ca125791
• Download URL:
  https://stacks.cdc.gov/view/cdc/197326/cdc_197326_DS1.pdf
• File Type:
  [PDF - 246.10 KB ]