| 1. Identity statement | |
| Reference Type | Conference Paper (Conference Proceedings) |
| Site | mtc-m16.sid.inpe.br |
| Holder Code | isadg {BR SPINPE} ibi 8JMKD3MGPCW/3DT298S |
| Repository | sid.inpe.br/marciana/2004/03.29.15.20 |
| Last Update | 2004:03.29.03.00.00 (UTC) administrator |
| Metadata Repository | sid.inpe.br/marciana/2004/03.29.15.20.28 |
| Metadata Last Update | 2018:06.05.01.20.53 (UTC) administrator |
| Secondary Key | INPE-10472-PRE/5952 |
| Citation Key | BarretoVileGarg:2003:ThNxMo |
| Title | Thermochemistry of NxHyFz molecule.  |
| Format | On-line |
| Year | 2003 |
| Access Date | 2024, May 13 |
| Secondary Type | PRE CN |
| Number of Files | 1 |
| Size | 746 KiB |
| 2. Context | |
| Author | 1 Barreto, Patrícia Regina Pereira 2 Vilela, Alessandra F. A. 3 Gargano, Ricardo |
| Resume Identifier | 1 8JMKD3MGP5W/3C9JJ2S |
| Group | 1 LAP-INPE-MCT-BR |
| Conference Name | Simpósio Brasileiro de Química Teórica, 12. |
| Conference Location | Caxambu |
| Date | 2003 |
| Book Title | Anais |
| Tertiary Type | Posters |
| History (UTC) | 2018-06-05 01:20:53 :: administrator -> marciana :: 2003 |
| 3. Content and structure | |
| Is the master or a copy? | is the master |
| Content Stage | completed |
| Transferable | 1 |
| Content Type | External Contribution |
| Keywords | tecnologia de plasma |
| Abstract | A self-consistent set of thermochemical data for 88 chemical species in the B/F/H/N system are obtained from ab initio electronic structure calculation. Calculations were performed for both stable and radical species. The quantities calculated include the atomization energy (SD0), heat of formation (DHf) at 0K and 298.15K and bond dissociation energies (BDE) for all species. In this work we will present the NxHyFz species, in a total of 16 species, where only 4 species have experimental or theoretical reference data to be compared. First of all the well know species in the NxFy and NxHy system are analyzed, in a total of 12 species, for which the calculation methodology is tested by comparing the calculated properties with the experimental results. Then we determined the properties for the 16 desired species in the NxHyFz system. Good agreement is found between the calculated data and experimental or theoretical reference data for the quantities analyzed in this work. The error between the calculated thermodynamic properties and the experimental or theoretical reference data for the species analyzed here are compared with the error bar. Polynomial fits of the predicted thermodynamic data (heat capacity, entropy and enthalpy) over the 200-6000K temperature range are also included. The species analyzed here are important in a kinetic mechanism in the growth of boron nitride films in a CVD reactor. It is generally difficult to optimize conditions in a CVD reactor because films properties depend on complex interactions involving heat and mass transport, chemical kinetics, and thermochemistry. Developing a reliable set of thermodynamic data is a necessary first step for system optimization, since it provides important constraints on the possible reaction mechanism. |
| Area | FISPLASMA |
| Arrangement | urlib.net > BDMCI > Fonds > Produção anterior à 2021 > LABAP > Thermochemistry of NxHyFz... |
| doc Directory Content | access |
| source Directory Content | there are no files |
| agreement Directory Content | there are no files |
| 4. Conditions of access and use | |
| data URL | http://urlib.net/ibi/sid.inpe.br/marciana/2004/03.29.15.20 |
| zipped data URL | http://urlib.net/zip/sid.inpe.br/marciana/2004/03.29.15.20 |
| Language | pt |
| Target File | PRPBarreto_Painel_SBQT2003d.pdf |
| User Group | administrator |
| Visibility | shown |
| Copy Holder | SID/SCD |
| 5. Allied materials | |
| Next Higher Units | 8JMKD3MGPCW/3ET2RFS |
| Citing Item List | sid.inpe.br/mtc-m21/2012/07.13.14.57.42 3 |
| Host Collection | sid.inpe.br/banon/2003/08.15.17.40 |
| 6. Notes | |
| Empty Fields | affiliation archivingpolicy archivist callnumber copyright creatorhistory descriptionlevel dissemination documentstage doi e-mailaddress edition editor electronicmailaddress identifier isbn issn label lineage mark mirrorrepository nextedition notes numberofvolumes orcid organization pages parameterlist parentrepositories previousedition previouslowerunit progress project publisher publisheraddress readergroup readpermission rightsholder schedulinginformation secondarydate secondarymark serieseditor session shorttitle sponsor subject tertiarymark type url versiontype volume |
| 7. Description control | |
| e-Mail (login) | marciana |
| update | |