TY - GEN
T1 - Ab initio study of water clusters adsorption on graphite surface
AU - Fan, Bingbing
AU - Wang, Hailong
AU - Guan, Li
AU - Chen, Deliang
AU - Zhang, Rui
N1 - Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].
PY - 2010
Y1 - 2010
N2 - Using the density functional theory method, we have characterized the geometrical structures and adsorption energy of water clusters adsorption on graphite surface. When one water molecule interacts with graphite surface, one of the H-O bonds formed hydrogen-bond with carbon atom in graphite sheet; in the two water molecules structure, the linear dimmer nearly parallel to the graphite surface, and also formed the hydrogen-bond; when the number of water molecules increased to six, all the H-O bond that point to the graphite surface has formed Hydrogen-bond with it. The binding energy of the water clusters with a graphite surface depends only on the number of water molecules that form hydrogen bond. © (2010) Trans Tech Publications.
AB - Using the density functional theory method, we have characterized the geometrical structures and adsorption energy of water clusters adsorption on graphite surface. When one water molecule interacts with graphite surface, one of the H-O bonds formed hydrogen-bond with carbon atom in graphite sheet; in the two water molecules structure, the linear dimmer nearly parallel to the graphite surface, and also formed the hydrogen-bond; when the number of water molecules increased to six, all the H-O bond that point to the graphite surface has formed Hydrogen-bond with it. The binding energy of the water clusters with a graphite surface depends only on the number of water molecules that form hydrogen bond. © (2010) Trans Tech Publications.
KW - Binding energy
KW - Graphite surface
KW - Hydrogen-bond
KW - Water molecules
UR - http://www.scopus.com/inward/record.url?scp=77954181336&partnerID=8YFLogxK
UR - https://www.scopus.com/record/pubmetrics.uri?eid=2-s2.0-77954181336&origin=recordpage
U2 - 10.4028/www.scientific.net/AMR.105-106.499
DO - 10.4028/www.scientific.net/AMR.105-106.499
M3 - RGC 32 - Refereed conference paper (with host publication)
SN - 0878492755
SN - 9780878492756
VL - 105-106
T3 - Advanced Materials Research
SP - 499
EP - 501
BT - Chinese Ceramics Communications
T2 - 6th China International Conference on High-Performance Ceramics, CICC-6
Y2 - 16 August 2009 through 19 August 2009
ER -