Ab initio calculations of aluminium clustering on aluminium surfaces
نویسندگان
چکیده
منابع مشابه
Ab initio calculations of the cohesive energy and the bulk modulus of Aluminium
To date there have been few attempts to calculate bulk properties such as the cohesive energy or the bulk modulus of metals using Monte Carlo methods. We present a variational Monte Carlo calculation of aluminium and find that methods used to deal with finite-size effects work just as well as in insulators, despite the presence of a Fermi surface. However, the large statistical uncertainties ar...
متن کاملAb initio Investigation of Elasticity and Stability of Aluminium
On the basis of the pseudopotential plane-wave(PP-PW) method in combination with the local-density-functional theory(LDFT), complete stress-strain curves for the uniaxial loading and uniaxial deformation along the [001] and [111] directions, and the biaxial proportional extension along [010] and [001] of aluminium are obtained. During the uniaxial loading, certain general behaviors of energy ve...
متن کاملAb initio cluster calculations of hydrogenated GaAs„001... surfaces
Hydrogen adsorption on the ~234! and ~432! reconstructions of gallium arsenide ~001! has been studied by internal reflectance infrared spectroscopy and ab initio cluster calculations with density-functional theory. The calculations are made on Ga5As4H11,13, Ga4As5H11,13 , and Ga7As8H19 clusters, which model the arsenicand gallium-dimer termination of the semiconductor surface. Excellent agreeme...
متن کاملStructure of diamond(100) stepped surfaces from ab initio calculations
We present theoretical studies of relaxations of monoatomic SA, SB (b) and SB (n) steps on the diamond(100)-(2×1) surface employing an ab initio molecular dynamics simulation method that is based on density functional theory. Stable dimer structures are found in the upper and lower planes of the step surfaces in agreement with experiment. Significant atomic relaxations occur near the step edges...
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 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: Journal of Physics: Conference Series
سال: 2020
ISSN: 1742-6588,1742-6596
DOI: 10.1088/1742-6596/1455/1/012001