Thermochemical Data for CVD Modeling from Ab initio Calculations
نویسندگان
چکیده
منابع مشابه
Organic carbonates: experiment and ab initio calculations for prediction of thermochemical properties.
This work has been undertaken in order to obtain data on thermodynamic properties of organic carbonates and to revise the group-additivity values necessary for predicting their standard enthalpies of formation and enthalpies of vaporization. The standard molar enthalpies of formation of dibenzyl carbonate, tert-butyl phenyl carbonate, and diphenyl carbonate were measured using combustion calori...
متن کاملAmino acids interacting with defected carbon nanotubes: ab initio calculations
The adsorption of a number of amino acids on a defected single-walled carbon nanotube (SWCNT) isinvestigated by using the density-functional theory (DFT) calculations. The adsorption energies andequilibrium distances are calculated for various configurations such as amino acid attaching to defectsites heptagon, pentagon and hexagon in defective tube and also for several molecular orientationswi...
متن کاملpKa predictions of some aniline derivatives by ab initio calculations
: In this work, different levels of theory containing HF, B3LYP, and MP2 with different basis sets such as 6-31G, 6-31G*, 6-311G, 6-311+G, 6-31+G*, 6-31+G are used to predict relative acidity constants of some aniline derivatives. Three different kinds of radii containing UAHF, Bondi, and Pauling are used to study how cavity forms change acidity constants. In all cases, DPCM model is used to si...
متن کاملThermochemistry of Aluminum Species for Combustion Modeling from Ab Initio Molecular Orbital Calculations
High accuracy ab initio methods for computational thermochemistry have been applied to aluminum compounds expected to be present during combustion of aluminum particles. The computed enthalpies of formation at 298.15 K agree well with experimental values from the literature for AlCl, AlCl3, AlO, AlOAl, linear OAlO, planar Al2O2, AlOH, AlH, and AlN. The agreement is fair for AlCl2. Major revisio...
متن کاملUltrafast Hot Carrier Dynamics in Materials from Ab Initio Calculations
!!!!!How does an excited electron lose its energy? This problem is central in fields ranging from condensed matter physics to electrical engineering and energy. We developed and applied calculations to study the dynamics of out-of-equilibrium charge carriers – also known as hot carriers (HCs) – in semiconductors and metals [1–3]. We present ab initio calculations of electron-phonon, electron-el...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: MRS Proceedings
سال: 1993
ISSN: 0272-9172,1946-4274
DOI: 10.1557/proc-335-131