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Some cluster and condensed‐phase properties of light elements: B to P
Author(s) -
March N. H.
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)63:3<695::aid-qua11>3.0.co;2-4
Subject(s) - cluster (spacecraft) , phase (matter) , chemical physics , chemistry , materials science , physics , crystallography , computational chemistry , organic chemistry , computer science , programming language
Attention is first drawn to disordered condensed phases of Si and C. Amorphous Si, with clear‐cut tetrahedral coordination, is treated by combining sp 3 hybridization with a random network model of structure, X‐ray and electron diffraction experiments confirm both electron density and structural models. Recent work using the Car‐Parrinello technique is then reviewed, with the aim of comparing and contrasting amorphous C and Si and their liquid phases. After a brief review of the structure and bonding in clusters of Al and P atoms, some results on clusters of Na are presented and related to cohesion in the condensed metallic phase. Then, fission of doubly charged Na clusters is treated at some length and, in particular, is related to quantum chemical procedures. A short summary concerning π‐bands in graphitic and boron nitride layers is followed by a discussion of BN alternants, both buckytubes and octahedral symmetry cages being considered, along with C analogs. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 695–707, 1997