|
|
|
|
| LEADER |
01000caa a22002652 4500 |
| 001 |
NLM186868545 |
| 003 |
DE-627 |
| 005 |
20250210055449.0 |
| 007 |
cr uuu---uuuuu |
| 008 |
231223s2009 xx |||||o 00| ||eng c |
| 024 |
7 |
|
|a 10.1002/jcc.21210
|2 doi
|
| 028 |
5 |
2 |
|a pubmed25n0623.xml
|
| 035 |
|
|
|a (DE-627)NLM186868545
|
| 035 |
|
|
|a (NLM)19263432
|
| 040 |
|
|
|a DE-627
|b ger
|c DE-627
|e rakwb
|
| 041 |
|
|
|a eng
|
| 100 |
1 |
|
|a Zhou, Chenggang
|e verfasserin
|4 aut
|
| 245 |
1 |
0 |
|a Force field for copper clusters and nanoparticles
|
| 264 |
|
1 |
|c 2009
|
| 336 |
|
|
|a Text
|b txt
|2 rdacontent
|
| 337 |
|
|
|a ƒaComputermedien
|b c
|2 rdamedia
|
| 338 |
|
|
|a ƒa Online-Ressource
|b cr
|2 rdacarrier
|
| 500 |
|
|
|a Date Completed 19.01.2010
|
| 500 |
|
|
|a Date Revised 21.11.2013
|
| 500 |
|
|
|a published: Print
|
| 500 |
|
|
|a Citation Status MEDLINE
|
| 520 |
|
|
|a 2009 Wiley Periodicals, Inc.
|
| 520 |
|
|
|a An atomic force field for simulating copper clusters and nanoparticles is developed. More than 2000 cluster configurations of varying size and shape are used to constrain the parametrization of the copper force field. Binding energies for these training clusters were computed using density functional theory. Extensive testing shows that the copper force field is fast and reliable for near-equilibrium structures of clusters, ranging from only a few atoms to large nanoparticles that approach bulk structure. Nonequilibrium dissociation and compression structures that are included in the training set are also well described by the force field. Implications for molecular dynamics simulations and extensions to other metallic and covalent systems are discussed
|
| 650 |
|
4 |
|a Journal Article
|
| 650 |
|
4 |
|a Research Support, Non-U.S. Gov't
|
| 650 |
|
4 |
|a Research Support, U.S. Gov't, Non-P.H.S.
|
| 650 |
|
7 |
|a Copper
|2 NLM
|
| 650 |
|
7 |
|a 789U1901C5
|2 NLM
|
| 700 |
1 |
|
|a Wu, Jinping
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Chen, Liang
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Wang, Yang
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Cheng, Hansong
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Forrey, Robert C
|e verfasserin
|4 aut
|
| 773 |
0 |
8 |
|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 30(2009), 14 vom: 15. Nov., Seite 2255-66
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
|
| 773 |
1 |
8 |
|g volume:30
|g year:2009
|g number:14
|g day:15
|g month:11
|g pages:2255-66
|
| 856 |
4 |
0 |
|u http://dx.doi.org/10.1002/jcc.21210
|3 Volltext
|
| 912 |
|
|
|a GBV_USEFLAG_A
|
| 912 |
|
|
|a SYSFLAG_A
|
| 912 |
|
|
|a GBV_NLM
|
| 912 |
|
|
|a GBV_ILN_350
|
| 951 |
|
|
|a AR
|
| 952 |
|
|
|d 30
|j 2009
|e 14
|b 15
|c 11
|h 2255-66
|