Quantum transitions in Lennard-Jones clusters.
نویسندگان
چکیده
The ground states of Lennard-Jones (LJ) clusters are estimated by finding the Gaussian wave packets that minimize the energy functional. A "phase diagram" for LJ_{n} as a function of size (n=31,...,45) and de Boer quantum delocalization length (Lambdain[0;0.3]) is constructed, showing the stability ranges for the two competing structural motifs, the Mackay and anti-Mackay icosahedra. An increase of Lambda has an effect similar to heating and as such may induce structural transformations.
منابع مشابه
NUMERICAL SIMULATIONS OF THE PHASE TRANSITIONS IN CLUSTERS
We have studied the phase transitions in atomic clusters by molecular dynamics simulation, assuming Lennard-Jones interatomic pair potential. Calculations are performed by DAP parallel computer. The results are analyzed by simulating their orientational distribution plots (dot-plot), and neutron diffraction patterns. It is shown that all the main features of the bulk phase transitions are e...
متن کاملMinimization of the potential energy surface of Lennard–Jones clusters by quantum optimization
One of the most widely used strategies for global optimization employs the concept of classical simulated annealing. In the last decade an alternative approach has been suggested based on quantum simulated annealing. Here, we apply quantum annealing ideas to finding minimum energy structures of Lennard–Jones clusters. We find that quantum annealing is superior to classical simulated annealing b...
متن کاملElastic Lennard-Jones polymers meet clusters: differences and similarities.
We investigate solid-solid and solid-liquid transitions of elastic flexible off-lattice polymers with Lennard-Jones monomer-monomer interaction and anharmonic springs by means of sophisticated variants of multicanonical Monte Carlo methods. We find that the low-temperature behavior depends strongly and nonmonotonically on the system size and exhibits broad similarities to unbound atomic cluster...
متن کاملEntropic effects on the structure of Lennard-Jones clusters
We examine in detail the causes of the structural transitions that occur for those small LennardJones clusters that have a non-icosahedral global minima. Based on the principles learned from these examples we develop a method to construct structural phase diagrams that show in a coarse-grained manner how the equilibrium structure of large clusters depends on both size and temperature. The metho...
متن کاملThe Modified Lennard-Jones and Devonshire Equation of State
Lennard-Jones-Devonshire equation of state is an old but theoretical based EOS. The concept of the nearest neighboring molecules or coordination number is proposed to be a function of temperature and volume, whereas it is a constant in the original. The dilute gas and hard sphere limits of molecules are employed to determine this function. Improvement of this modification is demonstrated by pro...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- Physical review. E, Statistical, nonlinear, and soft matter physics
دوره 77 5 Pt 1 شماره
صفحات -
تاریخ انتشار 2008