SURFACE STRUCTURAL-PROPERTIES OF CRYSTALLINE S-TRIAZINE - A COMPUTATIONAL INVESTIGATION

Authors
GEORGE AR SCHOFIELD PA HARRIS KDM
Citation
Ar. George et al., SURFACE STRUCTURAL-PROPERTIES OF CRYSTALLINE S-TRIAZINE - A COMPUTATIONAL INVESTIGATION, Molecular simulation, 15(2), 1995, pp. 65-78
Citations number
11
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Molecular simulation → ACNP
ISSN journal
08927022
Volume
15
Issue
2
Year of publication
1995
Pages
65 - 78
Database
ISI
SICI code
0892-7022(1995)15:2<65:SSOCS->2.0.ZU;2-L
Abstract
This paper considers the surface structural properties and crystal mor phology of crystalline s-triazine. A key feature of the computational approach adopted is the consideration of surface structural relaxation of the uppermost section of the crystal and the use of non-rigid mole cules. Crystal morphologies calculated on the basis of surface energie s and attachment energies are considered.