1998/02/02 by Paolo Ruggerone, Alex Kley, Alexander Kley +4
Earth and Planetary Sciences · Physics and Astronomy · #Advanced Chemical Physics Studies #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Surface and Thin Film Phenomena #cond-mat.mtrl-sci #nanoparticles nucleation surface interactions
paper · pdf · doi:10.48550/arxiv.cond-mat/9802012
13 pages, 5 figures, to be published in Comments on Condens. Matt. Phys. (1998). Other related publications can be found at http://www.rz-berlin.mpg.de/th/paper.html
openalex publication_date 1998/02/02 · arxiv created 1998/08/24 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Density functional theory (DFT) primarily provides a good description of the\nelectronic structure. Thus, DFT primarily deals with length scales as those of\na chemical bond, i.e. 10-10 meter, and with time scales of the order of atomic\nvibrations, i.e. 10-13 seconds. However, several interesting phenomena happen\nand/or become observable on different scales, namely meso- or macroscopic\nlengths and on time scales of seconds or even minutes. To bridge the gap\nbetween 10-13 seconds and a second or between 10-10 meter and 10 and more\nnano meters is one of the important challenges we are facing today. In this\npaper we show how we are overcoming these time and size problems for the\nexample of crystal growth and the evolution of nano-scale structures. The key\nis a kinetic Monte Carlo approach with detailed input from DFT calculations of\nthe relevant atomistic processes.\n