Inscriere cercetatori

Site nou !

Daca nu va puteti recupera parola (sau aveti alte probleme), scrieti-ne la pagina de contact. Situl vechi se gaseste la adresa old.ad-astra.ro

Facebook

Influence of water molecules arrangement on structure and stability of 512 and 51262 buckyball water clusters. A theoretical study

Domenii publicaţii > Chimie + Tipuri publicaţii > Articol în revistã ştiinţificã

Autori: Viorel Chihaia, Stefan Adams and Werner F. Kuhs

Editorial: Chemical Physics, 297, p.271, 2004.

Rezumat:

We have performed first-principles calculations on different (H2O)n dodecahedral (n=20) and tetrakaidecahedral (n=24) buckyball water clusters. A full geometrical optimization of representative isomers of these clusters is performed with and without the presence of Ar atoms inside the water cluster. In a number of cases a rearrangement of the H-bond network is observed. The cluster stability and the possible relation between their stability and the local water molecule arrangements are analyzed. A classification scheme based on dimer configurations is introduced to efficiently correlate configurational and geometric parameters of the H-bond network within the cluster. This classification is considered helpful in building energetically favorable 3-coordinated water clusters and for finding the most stable isomer configuration.

Cuvinte cheie: - // water molecules,structure,buckyball water clusters, abinitio

URL: http://www.sciencedirect.com/science?_ob=ArticleURL&_udi=B6TFM-4B4S0NY-2&_user=10&_coverDate=02%2F16%2F2004&_rdoc=1&_fmt=high&_orig=search&_origin=search&_sort=d&_docanchor=&view=c&_searchStrId=1608530369&_rerunOrigin=google&_acct=C000050221&_version=1&_u